GENERAL INFO

Title: 000288505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10OS
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: -935.708997088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3543 -0.0002 -0.2459 5.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3991 -75.2762 -92.4291 0.0020 0.3478 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -935.708980687 Eh
Zero-point correction 0.182965 Eh
Thermal correction to Energy 0.194298 Eh
Thermal correction to Enthalpy 0.195242 Eh
Thermal correction to Gibbs Free Energy 0.145508 Eh
Sum of electronic and zero-point Energies -935.526016 Eh
Sum of electronic and thermal Energies -935.514683 Eh
Sum of electronic and thermal Enthalpies -935.513739 Eh
Sum of electronic and thermal Free Energies -935.563472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3148 0.0000 -0.6935 5.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7498 -75.2763 -92.8941 0.0000 2.9126 0.0000

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