GENERAL INFO

Title: 000267096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O2S
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: -1246.67627900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7934 1.7396 2.9901 8.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1670 -112.7461 -123.8526 -11.9399 20.7509 0.8731

JOB |

Energies

Energy Value Units
SCF Done: -1246.67628917 Eh
Zero-point correction 0.213680 Eh
Thermal correction to Energy 0.231975 Eh
Thermal correction to Enthalpy 0.232919 Eh
Thermal correction to Gibbs Free Energy 0.164988 Eh
Sum of electronic and zero-point Energies -1246.462609 Eh
Sum of electronic and thermal Energies -1246.444314 Eh
Sum of electronic and thermal Enthalpies -1246.443370 Eh
Sum of electronic and thermal Free Energies -1246.511301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8465 1.6195 2.9183 8.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8289 -113.4404 -123.9342 -10.9873 20.1031 0.8810

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