GENERAL INFO

Title: 000199037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119044
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: -886.661477269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0361 -1.0945 0.0453 3.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4740 -78.8189 -80.2809 -19.6614 0.8556 0.1235

JOB |

Energies

Energy Value Units
SCF Done: -886.661509374 Eh
Zero-point correction 0.125398 Eh
Thermal correction to Energy 0.135589 Eh
Thermal correction to Enthalpy 0.136533 Eh
Thermal correction to Gibbs Free Energy 0.088844 Eh
Sum of electronic and zero-point Energies -886.536111 Eh
Sum of electronic and thermal Energies -886.525921 Eh
Sum of electronic and thermal Enthalpies -886.524977 Eh
Sum of electronic and thermal Free Energies -886.572665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1002 -0.8982 -0.0035 3.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4964 -81.5354 -80.2639 -17.0567 -0.0763 0.0304

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