GENERAL INFO

Title: 000250361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N6S
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: -959.188247429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3317 -3.9881 -0.0002 5.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4203 -76.7986 -84.2285 7.3425 0.0013 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -959.188248569 Eh
Zero-point correction 0.152357 Eh
Thermal correction to Energy 0.164878 Eh
Thermal correction to Enthalpy 0.165822 Eh
Thermal correction to Gibbs Free Energy 0.112641 Eh
Sum of electronic and zero-point Energies -959.035892 Eh
Sum of electronic and thermal Energies -959.023370 Eh
Sum of electronic and thermal Enthalpies -959.022426 Eh
Sum of electronic and thermal Free Energies -959.075608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3816 3.9331 -0.0002 5.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1108 -76.9905 -84.2285 6.8970 -0.0014 -0.0015

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