GENERAL INFO

Title: 000290501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182584
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: -1275.19874383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8271 -7.1201 -2.3419 8.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0061 -114.4981 -118.3530 0.9287 16.6401 -6.6142

JOB |

Energies

Energy Value Units
SCF Done: -1275.19874628 Eh
Zero-point correction 0.289805 Eh
Thermal correction to Energy 0.311716 Eh
Thermal correction to Enthalpy 0.312660 Eh
Thermal correction to Gibbs Free Energy 0.235506 Eh
Sum of electronic and zero-point Energies -1274.908941 Eh
Sum of electronic and thermal Energies -1274.887030 Eh
Sum of electronic and thermal Enthalpies -1274.886086 Eh
Sum of electronic and thermal Free Energies -1274.963240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9295 6.7012 3.2692 8.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8625 -113.5822 -119.6797 2.6322 -15.4673 -6.8032

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