GENERAL INFO

Title: 000294074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4S
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: -970.919995956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6284 -1.6446 0.0427 3.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0595 -87.6462 -77.6847 0.5914 -0.0920 0.2555

JOB |

Energies

Energy Value Units
SCF Done: -970.919993855 Eh
Zero-point correction 0.162806 Eh
Thermal correction to Energy 0.177338 Eh
Thermal correction to Enthalpy 0.178282 Eh
Thermal correction to Gibbs Free Energy 0.116333 Eh
Sum of electronic and zero-point Energies -970.757188 Eh
Sum of electronic and thermal Energies -970.742656 Eh
Sum of electronic and thermal Enthalpies -970.741711 Eh
Sum of electronic and thermal Free Energies -970.803661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6138 -1.6771 0.0130 3.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2637 -87.9978 -77.6785 -0.7548 -0.0811 0.0711

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