GENERAL INFO

Title: 000223146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O3S
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: -1125.14370013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0209 -2.9738 1.4712 4.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3239 -115.4576 -103.7662 1.4700 -0.2961 9.6009

JOB |

Energies

Energy Value Units
SCF Done: -1125.14367843 Eh
Zero-point correction 0.214487 Eh
Thermal correction to Energy 0.231293 Eh
Thermal correction to Enthalpy 0.232238 Eh
Thermal correction to Gibbs Free Energy 0.164101 Eh
Sum of electronic and zero-point Energies -1124.929192 Eh
Sum of electronic and thermal Energies -1124.912385 Eh
Sum of electronic and thermal Enthalpies -1124.911441 Eh
Sum of electronic and thermal Free Energies -1124.979577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0698 -0.3948 -3.2491 4.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5611 -98.5511 -119.7921 -0.1143 -0.9550 -1.8083

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