GENERAL INFO

Title: 000190727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 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: -1060.21897994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8842 -3.1934 0.5522 5.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9145 -81.9104 -98.3370 17.3165 -2.2857 -1.6928

JOB |

Energies

Energy Value Units
SCF Done: -1060.21899034 Eh
Zero-point correction 0.174279 Eh
Thermal correction to Energy 0.188432 Eh
Thermal correction to Enthalpy 0.189376 Eh
Thermal correction to Gibbs Free Energy 0.132597 Eh
Sum of electronic and zero-point Energies -1060.044712 Eh
Sum of electronic and thermal Energies -1060.030559 Eh
Sum of electronic and thermal Enthalpies -1060.029615 Eh
Sum of electronic and thermal Free Energies -1060.086393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0362 -2.9993 -0.0058 5.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6553 -83.3851 -98.5141 -17.0054 -0.1111 -0.0017

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