GENERAL INFO

Title: 000298611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3S
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: -1011.15332796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5072 1.8077 0.8847 2.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2850 -89.4155 -92.5632 -1.4840 1.5528 2.8750

JOB |

Energies

Energy Value Units
SCF Done: -1011.15333686 Eh
Zero-point correction 0.198232 Eh
Thermal correction to Energy 0.213663 Eh
Thermal correction to Enthalpy 0.214607 Eh
Thermal correction to Gibbs Free Energy 0.153068 Eh
Sum of electronic and zero-point Energies -1010.955105 Eh
Sum of electronic and thermal Energies -1010.939674 Eh
Sum of electronic and thermal Enthalpies -1010.938730 Eh
Sum of electronic and thermal Free Energies -1011.000269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5166 1.7474 -0.9840 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1152 -89.7973 -91.8674 1.5355 2.0948 -3.0988

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