GENERAL INFO

Title: 000111781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2 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: -819.378939446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 -1.9066 0.0196 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8117 -67.3580 -68.1764 -12.3371 0.0976 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -819.378939504 Eh
Zero-point correction 0.132969 Eh
Thermal correction to Energy 0.142667 Eh
Thermal correction to Enthalpy 0.143611 Eh
Thermal correction to Gibbs Free Energy 0.095868 Eh
Sum of electronic and zero-point Energies -819.245970 Eh
Sum of electronic and thermal Energies -819.236273 Eh
Sum of electronic and thermal Enthalpies -819.235329 Eh
Sum of electronic and thermal Free Energies -819.283071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0338 -1.9067 0.0240 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7539 -68.0091 -68.1770 -12.1197 0.1045 0.0547

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