GENERAL INFO

Title: 000013630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 1 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: -782.346729334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2388 0.0043 -0.7807 0.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6765 -59.3985 -74.3547 0.0014 -4.5309 -0.0290

JOB |

Energies

Energy Value Units
SCF Done: -782.346719959 Eh
Zero-point correction 0.135330 Eh
Thermal correction to Energy 0.143736 Eh
Thermal correction to Enthalpy 0.144681 Eh
Thermal correction to Gibbs Free Energy 0.101037 Eh
Sum of electronic and zero-point Energies -782.211390 Eh
Sum of electronic and thermal Energies -782.202984 Eh
Sum of electronic and thermal Enthalpies -782.202039 Eh
Sum of electronic and thermal Free Energies -782.245683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2668 0.0134 -0.7714 0.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5184 -59.4000 -74.7978 0.0455 -3.4039 0.1504

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