GENERAL INFO

Title: 000220649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O4S
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: -973.166477744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6769 5.6792 -3.7795 7.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5772 -85.1226 -87.9240 15.2459 -8.0859 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -973.166425842 Eh
Zero-point correction 0.205804 Eh
Thermal correction to Energy 0.220808 Eh
Thermal correction to Enthalpy 0.221752 Eh
Thermal correction to Gibbs Free Energy 0.161314 Eh
Sum of electronic and zero-point Energies -972.960622 Eh
Sum of electronic and thermal Energies -972.945618 Eh
Sum of electronic and thermal Enthalpies -972.944674 Eh
Sum of electronic and thermal Free Energies -973.005112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8158 6.5848 1.6421 7.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3677 -85.6913 -86.9651 15.8206 3.4986 -0.8495

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