GENERAL INFO

Title: 000005340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 2 S 2
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: -1458.00986202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6274 5.1418 -0.4787 6.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6554 -112.4354 -108.5713 -2.0058 -0.4012 10.4268

JOB |

Energies

Energy Value Units
SCF Done: -1458.00987156 Eh
Zero-point correction 0.171507 Eh
Thermal correction to Energy 0.187514 Eh
Thermal correction to Enthalpy 0.188458 Eh
Thermal correction to Gibbs Free Energy 0.125276 Eh
Sum of electronic and zero-point Energies -1457.838365 Eh
Sum of electronic and thermal Energies -1457.822358 Eh
Sum of electronic and thermal Enthalpies -1457.821413 Eh
Sum of electronic and thermal Free Energies -1457.884595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3323 -4.9639 -2.1610 6.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1320 -105.8149 -114.5561 -5.9581 -3.8178 -9.8992

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