GENERAL INFO

Title: 000285176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O3S
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: -1176.85757674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4652 -6.4390 1.7297 6.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0330 -118.9473 -104.0616 -13.2808 -11.6921 3.9435

JOB |

Energies

Energy Value Units
SCF Done: -1176.85759609 Eh
Zero-point correction 0.246899 Eh
Thermal correction to Energy 0.265917 Eh
Thermal correction to Enthalpy 0.266861 Eh
Thermal correction to Gibbs Free Energy 0.198445 Eh
Sum of electronic and zero-point Energies -1176.610697 Eh
Sum of electronic and thermal Energies -1176.591679 Eh
Sum of electronic and thermal Enthalpies -1176.590735 Eh
Sum of electronic and thermal Free Energies -1176.659151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9231 -5.6549 -3.7108 6.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1692 -113.3410 -109.7967 19.1510 -2.6608 -6.7095

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