GENERAL INFO

Title: 000158673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 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: -1513.25577381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9010 2.0871 7.1257 7.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3032 -120.7631 -118.8337 -17.3922 4.7056 -9.1650

JOB |

Energies

Energy Value Units
SCF Done: -1513.25565718 Eh
Zero-point correction 0.186733 Eh
Thermal correction to Energy 0.204387 Eh
Thermal correction to Enthalpy 0.205332 Eh
Thermal correction to Gibbs Free Energy 0.140275 Eh
Sum of electronic and zero-point Energies -1513.068924 Eh
Sum of electronic and thermal Energies -1513.051270 Eh
Sum of electronic and thermal Enthalpies -1513.050326 Eh
Sum of electronic and thermal Free Energies -1513.115383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3056 0.5752 7.2876 7.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8738 -108.5772 -122.8346 -23.4005 -1.5561 -7.0305

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