GENERAL INFO

Title: 000272920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N6S
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: -995.983504333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1502 -0.4557 -0.2279 8.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9254 -87.5710 -88.0366 20.1637 0.2059 -3.0452

JOB |

Energies

Energy Value Units
SCF Done: -995.983501946 Eh
Zero-point correction 0.134267 Eh
Thermal correction to Energy 0.146849 Eh
Thermal correction to Enthalpy 0.147794 Eh
Thermal correction to Gibbs Free Energy 0.093553 Eh
Sum of electronic and zero-point Energies -995.849235 Eh
Sum of electronic and thermal Energies -995.836652 Eh
Sum of electronic and thermal Enthalpies -995.835708 Eh
Sum of electronic and thermal Free Energies -995.889949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1532 0.4097 0.2092 8.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0429 -87.3944 -87.8979 -19.4932 0.2785 -3.0159

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