GENERAL INFO

Title: 000121269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -886.661411266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8692 -3.2429 0.2216 5.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2384 -72.2355 -80.2686 11.2925 -0.6592 -0.4213

JOB |

Energies

Energy Value Units
SCF Done: -886.661432701 Eh
Zero-point correction 0.125489 Eh
Thermal correction to Energy 0.135641 Eh
Thermal correction to Enthalpy 0.136585 Eh
Thermal correction to Gibbs Free Energy 0.088998 Eh
Sum of electronic and zero-point Energies -886.535944 Eh
Sum of electronic and thermal Energies -886.525792 Eh
Sum of electronic and thermal Enthalpies -886.524847 Eh
Sum of electronic and thermal Free Energies -886.572434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0461 -2.9687 0.0094 5.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4385 -74.4661 -80.2861 9.2213 -0.0518 0.0231

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