GENERAL INFO

Title: 000267405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3OS
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: -1101.58280803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8105 -6.3600 0.1868 7.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8612 -120.7243 -100.1171 -7.1542 -1.5770 1.6191

JOB |

Energies

Energy Value Units
SCF Done: -1101.58278225 Eh
Zero-point correction 0.228452 Eh
Thermal correction to Energy 0.245188 Eh
Thermal correction to Enthalpy 0.246133 Eh
Thermal correction to Gibbs Free Energy 0.181254 Eh
Sum of electronic and zero-point Energies -1101.354330 Eh
Sum of electronic and thermal Energies -1101.337594 Eh
Sum of electronic and thermal Enthalpies -1101.336650 Eh
Sum of electronic and thermal Free Energies -1101.401528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8677 -6.1124 -1.6380 7.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9030 -120.2195 -102.2861 5.4730 -0.4004 -6.8255

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