GENERAL INFO

Title: 000108765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85770
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: -819.416599544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 0.4683 -0.9893 1.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6819 -60.4290 -71.6379 -1.9355 -3.1912 2.5765

JOB |

Energies

Energy Value Units
SCF Done: -819.416612189 Eh
Zero-point correction 0.132654 Eh
Thermal correction to Energy 0.143671 Eh
Thermal correction to Enthalpy 0.144616 Eh
Thermal correction to Gibbs Free Energy 0.094490 Eh
Sum of electronic and zero-point Energies -819.283958 Eh
Sum of electronic and thermal Energies -819.272941 Eh
Sum of electronic and thermal Enthalpies -819.271997 Eh
Sum of electronic and thermal Free Energies -819.322122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5039 -0.6713 -0.7148 1.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8946 -62.5109 -70.0771 -1.6838 1.9234 -5.2781

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