GENERAL INFO

Title: 000115921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 S 2
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: -1441.66391690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1135 -0.4451 0.0021 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9800 -103.4043 -122.0196 19.0866 0.0195 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1441.66392151 Eh
Zero-point correction 0.238577 Eh
Thermal correction to Energy 0.255998 Eh
Thermal correction to Enthalpy 0.256943 Eh
Thermal correction to Gibbs Free Energy 0.187241 Eh
Sum of electronic and zero-point Energies -1441.425345 Eh
Sum of electronic and thermal Energies -1441.407923 Eh
Sum of electronic and thermal Enthalpies -1441.406979 Eh
Sum of electronic and thermal Free Energies -1441.476681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1103 -0.4601 -0.0021 2.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9404 -103.8562 -122.0196 -19.4333 0.0181 -0.0004

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