GENERAL INFO

Title: 000293142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4S
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: -1275.20384997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1569 0.1134 -5.5298 7.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6327 -130.5435 -126.2300 21.4643 -5.4200 -4.3833

JOB |

Energies

Energy Value Units
SCF Done: -1275.20392761 Eh
Zero-point correction 0.291450 Eh
Thermal correction to Energy 0.312142 Eh
Thermal correction to Enthalpy 0.313087 Eh
Thermal correction to Gibbs Free Energy 0.240424 Eh
Sum of electronic and zero-point Energies -1274.912478 Eh
Sum of electronic and thermal Energies -1274.891785 Eh
Sum of electronic and thermal Enthalpies -1274.890841 Eh
Sum of electronic and thermal Free Energies -1274.963503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0285 -1.6167 5.4119 7.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6280 -130.4336 -125.5559 -20.9456 -10.1234 3.0795

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