GENERAL INFO

Title: TS59
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35031
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H6N
Calculation type: Geometry optimization TS
Method(s): UM062X UCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -362.959029288 Eh

Spin

S^2

S**2 before annihilation = 0.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4154 -2.4152 -0.0000 2.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8763 -53.4287 -54.7401 -3.1977 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.959029288 Eh
Zero-point correction 0.112128 Eh
Thermal correction to Energy 0.118980 Eh
Thermal correction to Enthalpy 0.119924 Eh
Thermal correction to Gibbs Free Energy 0.080243 Eh
Sum of electronic and zero-point Energies -362.846901 Eh
Sum of electronic and thermal Energies -362.840049 Eh
Sum of electronic and thermal Enthalpies -362.839105 Eh
Sum of electronic and thermal Free Energies -362.878786 Eh

Spin

S^2

S**2 before annihilation = 0.7920

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4154 -2.4152 -0.0000 2.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8763 -53.4287 -54.7401 -3.1977 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.824000891 Eh

alpha-alpha T2 = 0.6121661551e-01 E2 = -0.1776586959e+00
alpha-beta T2 = 0.3217612216e+00 E2 = -0.1010290726e+01
beta-beta T2 = 0.6196808154e-01 E2 = -0.1727654543e+00
ANorm 0.1202059033e+01
E2 -0.1360714876e+01
EUMP2 -0.36218471576730e+03
Energy Value Units
HF -360.8240009 Eh
MP2 -362.1847158 Eh
MP3 -362.2312549 Eh
MP4D -362.2620098 Eh
MP4DQ -362.2210947 Eh
PUHF -360.9050847 Eh
PMP2-0 -362.2619779 Eh
PMP3-0 -362.301467 Eh
MP4SDQ -362.2437496 Eh
CCSD -362.268918 Eh
CCSD(T) -362.3539348 Eh

Spin

S^2

S**2 before annihilation = 1.9298

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6676 -2.1481 0.0000 2.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2750 -54.8909 -54.7141 -2.7624 0.0000 -0.0000

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