GENERAL INFO

Title: 000194074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 2 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: -1154.50161657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0066 -0.7247 -0.1881 8.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9433 -107.6156 -117.7315 -9.3645 -8.3670 -11.9756

JOB |

Energies

Energy Value Units
SCF Done: -1154.50162654 Eh
Zero-point correction 0.210836 Eh
Thermal correction to Energy 0.227603 Eh
Thermal correction to Enthalpy 0.228547 Eh
Thermal correction to Gibbs Free Energy 0.165672 Eh
Sum of electronic and zero-point Energies -1154.290790 Eh
Sum of electronic and thermal Energies -1154.274024 Eh
Sum of electronic and thermal Enthalpies -1154.273080 Eh
Sum of electronic and thermal Free Energies -1154.335954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7899 1.9867 -0.1789 8.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1094 -107.2798 -120.0058 9.2737 8.9763 -10.9082

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