GENERAL INFO

Title: 000059821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1116.66153720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4565 2.3647 0.4245 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1048 -113.9624 -102.9487 23.7671 -0.8326 -2.4327

JOB |

Energies

Energy Value Units
SCF Done: -1116.66149297 Eh
Zero-point correction 0.209323 Eh
Thermal correction to Energy 0.225614 Eh
Thermal correction to Enthalpy 0.226558 Eh
Thermal correction to Gibbs Free Energy 0.163244 Eh
Sum of electronic and zero-point Energies -1116.452170 Eh
Sum of electronic and thermal Energies -1116.435879 Eh
Sum of electronic and thermal Enthalpies -1116.434935 Eh
Sum of electronic and thermal Free Energies -1116.498249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3972 -2.4119 0.0701 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7402 -116.0972 -102.5545 21.5838 3.9227 0.3675

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