GENERAL INFO

Title: 000245197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148625
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: -870.897716742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2857 2.0058 -0.0003 2.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1340 -68.5811 -71.7678 0.3317 -0.0025 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -870.897756098 Eh
Zero-point correction 0.151893 Eh
Thermal correction to Energy 0.163243 Eh
Thermal correction to Enthalpy 0.164187 Eh
Thermal correction to Gibbs Free Energy 0.114748 Eh
Sum of electronic and zero-point Energies -870.745864 Eh
Sum of electronic and thermal Energies -870.734513 Eh
Sum of electronic and thermal Enthalpies -870.733569 Eh
Sum of electronic and thermal Free Energies -870.783008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5913 -1.9381 0.0001 2.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4162 -68.8176 -71.7692 -2.7706 0.0004 -0.0004

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