GENERAL INFO

Title: TS734
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35036
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -362.920656717 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8435 1.6509 0.4843 1.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4697 -54.3018 -53.2388 5.3694 0.7764 0.3903

JOB |

Energies

Energy Value Units
SCF Done: -362.920656717 Eh
Zero-point correction 0.107061 Eh
Thermal correction to Energy 0.115966 Eh
Thermal correction to Enthalpy 0.116910 Eh
Thermal correction to Gibbs Free Energy 0.071973 Eh
Sum of electronic and zero-point Energies -362.813596 Eh
Sum of electronic and thermal Energies -362.804691 Eh
Sum of electronic and thermal Enthalpies -362.803747 Eh
Sum of electronic and thermal Free Energies -362.848684 Eh

Spin

S^2

S**2 before annihilation = 0.7790

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8435 1.6509 0.4843 1.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4697 -54.3018 -53.2388 5.3694 0.7764 0.3903

JOB |

Energies

Energy Value Units
SCF Done: -360.780738187 Eh

alpha-alpha T2 = 0.6668190663e-01 E2 = -0.1828269183e+00
alpha-beta T2 = 0.3433101273e+00 E2 = -0.1035162930e+01
beta-beta T2 = 0.6075805627e-01 E2 = -0.1685903625e+00
ANorm 0.1212744858e+01
E2 -0.1386580210e+01
EUMP2 -0.36216731839745e+03
Energy Value Units
HF -360.7807382 Eh
MP2 -362.1673184 Eh
MP3 -362.2043611 Eh
MP4D -362.2382557 Eh
MP4DQ -362.1969451 Eh
PUHF -360.827707 Eh
PMP2-0 -362.2107695 Eh
PMP3-0 -362.2412317 Eh
MP4SDQ -362.2188839 Eh
CCSD -362.2364773 Eh
CCSD(T) -362.3184763 Eh

Spin

S^2

S**2 before annihilation = 1.4539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 1.6479 0.4481 1.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0520 -55.0529 -53.4990 5.3118 0.6741 0.1858

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