GENERAL INFO

Title: 000270286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173223
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: -870.918128722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3096 1.4219 -0.5862 6.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4099 -76.2460 -74.1472 -14.6136 -7.1460 1.9377

JOB |

Energies

Energy Value Units
SCF Done: -870.918159419 Eh
Zero-point correction 0.151087 Eh
Thermal correction to Energy 0.162445 Eh
Thermal correction to Enthalpy 0.163389 Eh
Thermal correction to Gibbs Free Energy 0.113164 Eh
Sum of electronic and zero-point Energies -870.767073 Eh
Sum of electronic and thermal Energies -870.755715 Eh
Sum of electronic and thermal Enthalpies -870.754770 Eh
Sum of electronic and thermal Free Energies -870.804995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2913 -1.3448 -0.8876 6.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1842 -75.7562 -74.9588 -14.9563 4.5128 -2.3109

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