GENERAL INFO

Title: 000224677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130788
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: -1273.03697531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7644 -6.5849 -0.9930 8.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6770 -118.3590 -116.1413 -5.3229 -8.9965 8.3310

JOB |

Energies

Energy Value Units
SCF Done: -1273.03696331 Eh
Zero-point correction 0.250066 Eh
Thermal correction to Energy 0.269535 Eh
Thermal correction to Enthalpy 0.270479 Eh
Thermal correction to Gibbs Free Energy 0.198865 Eh
Sum of electronic and zero-point Energies -1272.786897 Eh
Sum of electronic and thermal Energies -1272.767428 Eh
Sum of electronic and thermal Enthalpies -1272.766484 Eh
Sum of electronic and thermal Free Energies -1272.838098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3422 6.9418 0.0080 8.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0966 -115.3549 -118.7457 -7.0761 6.7899 -8.3620

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