GENERAL INFO

Title: 000255741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O2S
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: -1234.49255016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1875 -0.4047 0.3608 5.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1177 -126.1529 -121.0436 -1.6248 0.4304 1.5592

JOB |

Energies

Energy Value Units
SCF Done: -1234.49258527 Eh
Zero-point correction 0.296155 Eh
Thermal correction to Energy 0.316813 Eh
Thermal correction to Enthalpy 0.317757 Eh
Thermal correction to Gibbs Free Energy 0.244849 Eh
Sum of electronic and zero-point Energies -1234.196430 Eh
Sum of electronic and thermal Energies -1234.175773 Eh
Sum of electronic and thermal Enthalpies -1234.174828 Eh
Sum of electronic and thermal Free Energies -1234.247737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1810 0.3453 -0.4909 5.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4925 -126.0857 -120.9874 1.9870 -0.7228 1.5159

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