GENERAL INFO

Title: 000298601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3S
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: -1086.07765033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8893 2.6175 -0.0253 3.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9634 -107.0059 -101.9723 -1.7939 0.0537 -0.0392

JOB |

Energies

Energy Value Units
SCF Done: -1086.07766328 Eh
Zero-point correction 0.190083 Eh
Thermal correction to Energy 0.203818 Eh
Thermal correction to Enthalpy 0.204762 Eh
Thermal correction to Gibbs Free Energy 0.147698 Eh
Sum of electronic and zero-point Energies -1085.887580 Eh
Sum of electronic and thermal Energies -1085.873845 Eh
Sum of electronic and thermal Enthalpies -1085.872901 Eh
Sum of electronic and thermal Free Energies -1085.929965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8155 2.6694 0.0159 3.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6053 -106.3903 -101.9726 0.5115 0.0385 0.0575

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