GENERAL INFO

Title: 000245691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3OS
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: -870.919056807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5551 4.3419 -0.7550 5.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2960 -63.4059 -74.8942 -10.9841 0.3842 -0.4895

JOB |

Energies

Energy Value Units
SCF Done: -870.919040721 Eh
Zero-point correction 0.151661 Eh
Thermal correction to Energy 0.163392 Eh
Thermal correction to Enthalpy 0.164336 Eh
Thermal correction to Gibbs Free Energy 0.114048 Eh
Sum of electronic and zero-point Energies -870.767379 Eh
Sum of electronic and thermal Energies -870.755648 Eh
Sum of electronic and thermal Enthalpies -870.754704 Eh
Sum of electronic and thermal Free Energies -870.804993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1827 3.9779 0.0212 5.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0302 -59.2825 -74.9852 -10.2372 -0.0269 0.0958

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