GENERAL INFO

Title: 000293720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4S
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: -971.949048002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9728 3.7846 -2.6551 5.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2903 -80.7306 -79.6514 9.9265 -8.5506 3.1085

JOB |

Energies

Energy Value Units
SCF Done: -971.949060749 Eh
Zero-point correction 0.187771 Eh
Thermal correction to Energy 0.200227 Eh
Thermal correction to Enthalpy 0.201171 Eh
Thermal correction to Gibbs Free Energy 0.148593 Eh
Sum of electronic and zero-point Energies -971.761290 Eh
Sum of electronic and thermal Energies -971.748834 Eh
Sum of electronic and thermal Enthalpies -971.747889 Eh
Sum of electronic and thermal Free Energies -971.800468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2202 4.1239 1.8230 5.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6337 -80.7782 -77.0991 11.6933 3.6557 -0.8862

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