GENERAL INFO

Title: 000230090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4S
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: -1273.02747473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0642 5.3547 -1.4620 6.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0137 -120.7046 -119.0077 16.3663 8.6371 -3.3760

JOB |

Energies

Energy Value Units
SCF Done: -1273.02747909 Eh
Zero-point correction 0.250429 Eh
Thermal correction to Energy 0.268786 Eh
Thermal correction to Enthalpy 0.269731 Eh
Thermal correction to Gibbs Free Energy 0.201858 Eh
Sum of electronic and zero-point Energies -1272.777050 Eh
Sum of electronic and thermal Energies -1272.758693 Eh
Sum of electronic and thermal Enthalpies -1272.757749 Eh
Sum of electronic and thermal Free Energies -1272.825621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8060 4.3179 -3.7672 6.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8891 -116.1058 -123.4402 -2.2138 18.3076 -0.4156

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