GENERAL INFO

Title: 000075473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 S 1
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: -783.292642062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8102 0.0008 -0.4956 0.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9852 -69.2352 -70.2953 0.0047 -2.8899 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -783.292633143 Eh
Zero-point correction 0.144612 Eh
Thermal correction to Energy 0.152721 Eh
Thermal correction to Enthalpy 0.153665 Eh
Thermal correction to Gibbs Free Energy 0.110810 Eh
Sum of electronic and zero-point Energies -783.148022 Eh
Sum of electronic and thermal Energies -783.139912 Eh
Sum of electronic and thermal Enthalpies -783.138968 Eh
Sum of electronic and thermal Free Energies -783.181823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8340 -0.0025 0.4538 0.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6617 -69.2355 -69.9264 -0.0154 2.8640 -0.0060

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