GENERAL INFO

Title: 000241405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5S
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: -1139.45460019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8481 -3.4859 -0.1007 3.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3079 -112.1665 -117.2995 7.5125 -2.4686 0.4576

JOB |

Energies

Energy Value Units
SCF Done: -1139.45458261 Eh
Zero-point correction 0.303793 Eh
Thermal correction to Energy 0.323299 Eh
Thermal correction to Enthalpy 0.324243 Eh
Thermal correction to Gibbs Free Energy 0.253853 Eh
Sum of electronic and zero-point Energies -1139.150790 Eh
Sum of electronic and thermal Energies -1139.131284 Eh
Sum of electronic and thermal Enthalpies -1139.130340 Eh
Sum of electronic and thermal Free Energies -1139.200729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8753 3.4718 0.0734 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7114 -111.6599 -117.2784 6.7235 3.2834 -0.2746

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