GENERAL INFO

Title: 000225941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2S
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: -974.037374614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3465 2.1398 0.0648 3.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5118 -90.8699 -90.1787 -7.1825 -1.4579 3.7106

JOB |

Energies

Energy Value Units
SCF Done: -974.037351214 Eh
Zero-point correction 0.199432 Eh
Thermal correction to Energy 0.213593 Eh
Thermal correction to Enthalpy 0.214537 Eh
Thermal correction to Gibbs Free Energy 0.156654 Eh
Sum of electronic and zero-point Energies -973.837919 Eh
Sum of electronic and thermal Energies -973.823758 Eh
Sum of electronic and thermal Enthalpies -973.822814 Eh
Sum of electronic and thermal Free Energies -973.880698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2304 -2.2599 0.0716 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0972 -90.0855 -90.8232 5.4193 0.7127 3.4939

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