GENERAL INFO

Title: 000220985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132983
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: -1125.14341624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8369 0.8688 -3.1092 3.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2591 -99.6729 -118.9270 1.7180 -5.7546 5.0957

JOB |

Energies

Energy Value Units
SCF Done: -1125.14338135 Eh
Zero-point correction 0.214283 Eh
Thermal correction to Energy 0.229293 Eh
Thermal correction to Enthalpy 0.230237 Eh
Thermal correction to Gibbs Free Energy 0.170032 Eh
Sum of electronic and zero-point Energies -1124.929098 Eh
Sum of electronic and thermal Energies -1124.914089 Eh
Sum of electronic and thermal Enthalpies -1124.913144 Eh
Sum of electronic and thermal Free Energies -1124.973349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7999 0.1546 -3.2339 3.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4127 -98.4255 -119.3031 0.2094 -6.6823 0.5111

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