GENERAL INFO

Title: 000229179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O6S
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: -1478.25696613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0049 -1.2543 1.7531 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1077 -153.6039 -132.6499 -13.3600 -12.2418 2.3109

JOB |

Energies

Energy Value Units
SCF Done: -1478.25695871 Eh
Zero-point correction 0.266631 Eh
Thermal correction to Energy 0.290420 Eh
Thermal correction to Enthalpy 0.291364 Eh
Thermal correction to Gibbs Free Energy 0.207648 Eh
Sum of electronic and zero-point Energies -1477.990328 Eh
Sum of electronic and thermal Energies -1477.966539 Eh
Sum of electronic and thermal Enthalpies -1477.965594 Eh
Sum of electronic and thermal Free Energies -1478.049311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1934 -0.7711 1.5837 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3546 -147.6271 -135.3911 -15.0263 -4.9861 11.3156

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