GENERAL INFO

Title: 000287007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3OS
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: -910.105541795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7600 6.2600 -0.0576 6.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0327 -85.0358 -79.0998 -7.2601 0.1375 0.0893

JOB |

Energies

Energy Value Units
SCF Done: -910.105527724 Eh
Zero-point correction 0.177545 Eh
Thermal correction to Energy 0.189823 Eh
Thermal correction to Enthalpy 0.190767 Eh
Thermal correction to Gibbs Free Energy 0.136920 Eh
Sum of electronic and zero-point Energies -909.927983 Eh
Sum of electronic and thermal Energies -909.915705 Eh
Sum of electronic and thermal Enthalpies -909.914761 Eh
Sum of electronic and thermal Free Energies -909.968608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4366 -6.3423 0.0050 6.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0316 -87.8799 -79.0988 -6.0397 -0.0524 -0.0124

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