GENERAL INFO

Title: 000251141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -968.779795211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4623 0.0050 0.0032 0.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3988 -90.6659 -99.1289 5.8885 0.3908 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -968.779815177 Eh
Zero-point correction 0.166926 Eh
Thermal correction to Energy 0.178173 Eh
Thermal correction to Enthalpy 0.179117 Eh
Thermal correction to Gibbs Free Energy 0.128691 Eh
Sum of electronic and zero-point Energies -968.612889 Eh
Sum of electronic and thermal Energies -968.601643 Eh
Sum of electronic and thermal Enthalpies -968.600698 Eh
Sum of electronic and thermal Free Energies -968.651125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4615 0.0271 0.0016 0.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2363 -90.0394 -99.1340 -6.9903 -0.0004 -0.0013

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