GENERAL INFO

Title: 000007363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -666.949988114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5941 -1.6305 1.2963 2.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7601 -45.9866 -49.6986 -2.1250 4.6749 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -666.949989779 Eh
Zero-point correction 0.094903 Eh
Thermal correction to Energy 0.101866 Eh
Thermal correction to Enthalpy 0.102810 Eh
Thermal correction to Gibbs Free Energy 0.062989 Eh
Sum of electronic and zero-point Energies -666.855087 Eh
Sum of electronic and thermal Energies -666.848124 Eh
Sum of electronic and thermal Enthalpies -666.847180 Eh
Sum of electronic and thermal Free Energies -666.887001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7953 1.9068 0.1458 2.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9534 -46.1304 -48.4137 -3.0139 -2.6547 -1.1922

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