GENERAL INFO

Title: 000081891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 4 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: -972.116152352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5405 1.6580 -0.0307 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5446 -89.5107 -76.7374 -11.6810 -0.0019 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -972.116152187 Eh
Zero-point correction 0.184960 Eh
Thermal correction to Energy 0.200542 Eh
Thermal correction to Enthalpy 0.201486 Eh
Thermal correction to Gibbs Free Energy 0.136858 Eh
Sum of electronic and zero-point Energies -971.931192 Eh
Sum of electronic and thermal Energies -971.915610 Eh
Sum of electronic and thermal Enthalpies -971.914666 Eh
Sum of electronic and thermal Free Energies -971.979294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5383 1.6588 0.0279 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4593 -89.3645 -76.7375 11.5155 -0.0098 0.0371

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