GENERAL INFO

Title: 000242230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4S
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: -1082.98024971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1158 -1.4770 0.0575 3.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8389 -96.3582 -110.6738 14.6670 3.1325 2.5946

JOB |

Energies

Energy Value Units
SCF Done: -1082.98023620 Eh
Zero-point correction 0.263511 Eh
Thermal correction to Energy 0.281273 Eh
Thermal correction to Enthalpy 0.282217 Eh
Thermal correction to Gibbs Free Energy 0.217433 Eh
Sum of electronic and zero-point Energies -1082.716726 Eh
Sum of electronic and thermal Energies -1082.698964 Eh
Sum of electronic and thermal Enthalpies -1082.698019 Eh
Sum of electronic and thermal Free Energies -1082.762803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1123 -1.4856 -0.0074 3.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6148 -96.8883 -111.1602 15.9020 -0.9827 -0.7813

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