GENERAL INFO

Title: 000270270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3OS
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: -949.410333916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6375 -9.0147 0.2732 10.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1679 -88.3472 -87.0427 -4.7296 -9.7856 1.4683

JOB |

Energies

Energy Value Units
SCF Done: -949.410336640 Eh
Zero-point correction 0.205490 Eh
Thermal correction to Energy 0.220369 Eh
Thermal correction to Enthalpy 0.221313 Eh
Thermal correction to Gibbs Free Energy 0.161946 Eh
Sum of electronic and zero-point Energies -949.204847 Eh
Sum of electronic and thermal Energies -949.189968 Eh
Sum of electronic and thermal Enthalpies -949.189023 Eh
Sum of electronic and thermal Free Energies -949.248390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8713 8.7921 -1.1584 10.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0668 -89.9737 -85.1636 -7.0281 11.0615 -0.2193

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