GENERAL INFO

Title: 000134670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 3 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: -1191.74226309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2830 -2.2016 0.6737 6.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4728 -105.3479 -104.3903 -22.7759 -1.3698 -0.7458

JOB |

Energies

Energy Value Units
SCF Done: -1191.74227132 Eh
Zero-point correction 0.216920 Eh
Thermal correction to Energy 0.233102 Eh
Thermal correction to Enthalpy 0.234046 Eh
Thermal correction to Gibbs Free Energy 0.171539 Eh
Sum of electronic and zero-point Energies -1191.525351 Eh
Sum of electronic and thermal Energies -1191.509169 Eh
Sum of electronic and thermal Enthalpies -1191.508225 Eh
Sum of electronic and thermal Free Energies -1191.570732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2882 -2.2453 0.4412 6.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7214 -105.6600 -104.4416 -22.1552 -2.2631 -0.4784

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