GENERAL INFO

Title: 000250703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6OS
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: -1268.69576552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2749 -3.1815 1.6179 7.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3979 -126.3150 -123.5683 -6.7608 -3.9328 -10.5433

JOB |

Energies

Energy Value Units
SCF Done: -1268.69574866 Eh
Zero-point correction 0.303190 Eh
Thermal correction to Energy 0.323233 Eh
Thermal correction to Enthalpy 0.324177 Eh
Thermal correction to Gibbs Free Energy 0.250787 Eh
Sum of electronic and zero-point Energies -1268.392559 Eh
Sum of electronic and thermal Energies -1268.372515 Eh
Sum of electronic and thermal Enthalpies -1268.371571 Eh
Sum of electronic and thermal Free Energies -1268.444962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4229 -0.3876 3.2731 7.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4886 -130.5428 -118.6151 -8.2034 -3.9949 -9.6476

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