GENERAL INFO

Title: 000200818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 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: -1135.12930305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4980 3.7711 -2.2293 5.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9834 -110.1659 -100.4594 -3.5295 -9.7213 5.7128

JOB |

Energies

Energy Value Units
SCF Done: -1135.12928993 Eh
Zero-point correction 0.174405 Eh
Thermal correction to Energy 0.189729 Eh
Thermal correction to Enthalpy 0.190673 Eh
Thermal correction to Gibbs Free Energy 0.129984 Eh
Sum of electronic and zero-point Energies -1134.954885 Eh
Sum of electronic and thermal Energies -1134.939561 Eh
Sum of electronic and thermal Enthalpies -1134.938617 Eh
Sum of electronic and thermal Free Energies -1134.999306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9643 -3.3671 -3.3624 5.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8844 -105.8763 -105.5891 -10.3271 3.3312 -7.3475

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