GENERAL INFO

Title: 000210266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 6 S 2
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: -1823.36438591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5868 -2.0199 0.1043 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6356 -149.3314 -138.2776 0.6174 5.9213 0.9005

JOB |

Energies

Energy Value Units
SCF Done: -1823.36440462 Eh
Zero-point correction 0.298552 Eh
Thermal correction to Energy 0.323961 Eh
Thermal correction to Enthalpy 0.324906 Eh
Thermal correction to Gibbs Free Energy 0.236958 Eh
Sum of electronic and zero-point Energies -1823.065852 Eh
Sum of electronic and thermal Energies -1823.040443 Eh
Sum of electronic and thermal Enthalpies -1823.039499 Eh
Sum of electronic and thermal Free Energies -1823.127447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5864 -2.0234 0.0054 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5526 -149.5224 -138.1862 1.7635 5.5383 -0.3104

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