GENERAL INFO

Title: 000067003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -982.704599316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4277 -0.1142 1.6424 8.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9809 -97.2406 -84.0190 -10.9487 3.1241 -9.9429

JOB |

Energies

Energy Value Units
SCF Done: -982.704602058 Eh
Zero-point correction 0.135637 Eh
Thermal correction to Energy 0.149026 Eh
Thermal correction to Enthalpy 0.149970 Eh
Thermal correction to Gibbs Free Energy 0.094465 Eh
Sum of electronic and zero-point Energies -982.568965 Eh
Sum of electronic and thermal Energies -982.555576 Eh
Sum of electronic and thermal Enthalpies -982.554632 Eh
Sum of electronic and thermal Free Energies -982.610137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3562 -0.8001 -1.8097 8.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2684 -100.8254 -82.5276 7.6414 4.3173 7.8041

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