GENERAL INFO

Title: 000293808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185543
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: -870.874229042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4010 -2.7258 -0.4460 3.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5418 -70.6120 -74.9061 9.0412 1.5610 0.9746

JOB |

Energies

Energy Value Units
SCF Done: -870.874235037 Eh
Zero-point correction 0.150521 Eh
Thermal correction to Energy 0.162500 Eh
Thermal correction to Enthalpy 0.163444 Eh
Thermal correction to Gibbs Free Energy 0.111540 Eh
Sum of electronic and zero-point Energies -870.723715 Eh
Sum of electronic and thermal Energies -870.711735 Eh
Sum of electronic and thermal Enthalpies -870.710791 Eh
Sum of electronic and thermal Free Energies -870.762695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3064 2.8080 -0.0069 3.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1598 -69.9714 -75.1062 -9.1364 0.1682 0.0095

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