GENERAL INFO

Title: 000206101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2S2
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: -1138.39565361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -7.8426 0.0097 7.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5971 -75.4821 -72.0775 -0.0011 -6.3037 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1138.39563913 Eh
Zero-point correction 0.129760 Eh
Thermal correction to Energy 0.142073 Eh
Thermal correction to Enthalpy 0.143018 Eh
Thermal correction to Gibbs Free Energy 0.088218 Eh
Sum of electronic and zero-point Energies -1138.265879 Eh
Sum of electronic and thermal Energies -1138.253566 Eh
Sum of electronic and thermal Enthalpies -1138.252622 Eh
Sum of electronic and thermal Free Energies -1138.307421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 7.8427 -0.0056 7.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1306 -76.9433 -71.5435 0.0013 4.8663 0.0023

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