GENERAL INFO

Title: 000225106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O4S
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: -1276.37309871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9460 -5.8627 6.9704 12.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1074 -123.8857 -123.9198 -5.0896 -5.9605 7.6886

JOB |

Energies

Energy Value Units
SCF Done: -1276.37306473 Eh
Zero-point correction 0.312217 Eh
Thermal correction to Energy 0.334061 Eh
Thermal correction to Enthalpy 0.335006 Eh
Thermal correction to Gibbs Free Energy 0.261169 Eh
Sum of electronic and zero-point Energies -1276.060848 Eh
Sum of electronic and thermal Energies -1276.039003 Eh
Sum of electronic and thermal Enthalpies -1276.038059 Eh
Sum of electronic and thermal Free Energies -1276.111896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8392 6.7740 -4.6999 12.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2884 -128.6835 -120.9971 -2.3922 7.0746 4.9316

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