GENERAL INFO

Title: 000265659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O2S
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: -1170.79031300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7648 -2.1492 -0.6667 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5651 -114.1375 -106.5737 11.9994 7.3753 -0.7349

JOB |

Energies

Energy Value Units
SCF Done: -1170.79028915 Eh
Zero-point correction 0.205357 Eh
Thermal correction to Energy 0.222088 Eh
Thermal correction to Enthalpy 0.223033 Eh
Thermal correction to Gibbs Free Energy 0.159546 Eh
Sum of electronic and zero-point Energies -1170.584932 Eh
Sum of electronic and thermal Energies -1170.568201 Eh
Sum of electronic and thermal Enthalpies -1170.567257 Eh
Sum of electronic and thermal Free Energies -1170.630743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4627 2.4526 0.1539 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9215 -117.6283 -107.0466 -8.1168 -1.2251 0.6413

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