GENERAL INFO

Title: 000109765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 6 O 1 S 1
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: -1111.63396014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5739 8.6742 -0.6495 18.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4538 -96.3479 -99.9589 -6.9035 -6.4537 -3.3214

JOB |

Energies

Energy Value Units
SCF Done: -1111.63398256 Eh
Zero-point correction 0.187798 Eh
Thermal correction to Energy 0.202771 Eh
Thermal correction to Enthalpy 0.203715 Eh
Thermal correction to Gibbs Free Energy 0.145088 Eh
Sum of electronic and zero-point Energies -1111.446184 Eh
Sum of electronic and thermal Energies -1111.431211 Eh
Sum of electronic and thermal Enthalpies -1111.430267 Eh
Sum of electronic and thermal Free Energies -1111.488895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5179 8.6379 1.7004 18.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6513 -94.8689 -101.6792 -7.2230 -7.5781 -2.5621

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