GENERAL INFO

Title: 000266209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O3S
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: -1308.37062789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5358 3.2957 2.7222 4.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7342 -114.9363 -126.0018 -5.8805 8.4249 -3.7854

JOB |

Energies

Energy Value Units
SCF Done: -1308.37052789 Eh
Zero-point correction 0.279426 Eh
Thermal correction to Energy 0.298641 Eh
Thermal correction to Enthalpy 0.299585 Eh
Thermal correction to Gibbs Free Energy 0.230414 Eh
Sum of electronic and zero-point Energies -1308.091102 Eh
Sum of electronic and thermal Energies -1308.071887 Eh
Sum of electronic and thermal Enthalpies -1308.070943 Eh
Sum of electronic and thermal Free Energies -1308.140114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3628 3.7777 -2.1211 4.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7332 -116.4871 -123.3622 4.0906 9.5993 4.9108

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