GENERAL INFO

Title: CN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35020
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: CN
Calculation type: Geometry optimization Minimum
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -92.7067642025 Eh

Spin

S^2

S**2 before annihilation = 0.7649

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8611 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0634 -11.0634 -10.3239 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.7067642025 Eh
Zero-point correction 0.005107 Eh
Thermal correction to Energy 0.007467 Eh
Thermal correction to Enthalpy 0.008410 Eh
Thermal correction to Gibbs Free Energy -0.014537 Eh
Sum of electronic and zero-point Energies -92.701657 Eh
Sum of electronic and thermal Energies -92.699298 Eh
Sum of electronic and thermal Enthalpies -92.698354 Eh
Sum of electronic and thermal Free Energies -92.721301 Eh

Spin

S^2

S**2 before annihilation = 0.7649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8611 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0634 -11.0634 -10.3239 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.2364609579 Eh

alpha-alpha T2 = 0.1499676420e-01 E2 = -0.4231418326e-01
alpha-beta T2 = 0.6775552159e-01 E2 = -0.2053147456e+00
beta-beta T2 = 0.1172885157e-01 E2 = -0.3490368321e-01
ANorm 0.1046174525e+01
E2 -0.2825326121e+00
EUMP2 -0.92518993569966e+02
Energy Value Units
HF -92.236461 Eh
MP2 -92.5189936 Eh
MP3 -92.5250085 Eh
MP4D -92.5326513 Eh
MP4DQ -92.5257184 Eh
PUHF -92.2593535 Eh
PMP2-0 -92.5396065 Eh
PMP3-0 -92.5411575 Eh
MP4SDQ -92.5350746 Eh
CCSD -92.5514388 Eh
CCSD(T) -92.5699174 Eh

Spin

S^2

S**2 before annihilation = 1.0827

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2158 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9889 -10.9889 -10.3787 0.0000 0.0000 0.0000

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