GENERAL INFO

Title: 000179728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 O 1 S 1
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: -1083.12862466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5602 -1.6332 0.1745 2.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9924 -105.2136 -102.7691 -1.7077 1.6851 -2.9404

JOB |

Energies

Energy Value Units
SCF Done: -1083.12865418 Eh
Zero-point correction 0.282047 Eh
Thermal correction to Energy 0.298959 Eh
Thermal correction to Enthalpy 0.299903 Eh
Thermal correction to Gibbs Free Energy 0.237101 Eh
Sum of electronic and zero-point Energies -1082.846607 Eh
Sum of electronic and thermal Energies -1082.829695 Eh
Sum of electronic and thermal Enthalpies -1082.828751 Eh
Sum of electronic and thermal Free Energies -1082.891553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2942 -1.8596 0.0176 2.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8658 -104.9254 -103.0548 -2.8599 1.3751 -3.4137

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