GENERAL INFO

Title: 000236667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O4S
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: -1421.51982245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4544 -3.1045 -1.8518 5.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2507 -122.8098 -136.5659 0.4361 6.3943 -3.6548

JOB |

Energies

Energy Value Units
SCF Done: -1421.51984727 Eh
Zero-point correction 0.286309 Eh
Thermal correction to Energy 0.307155 Eh
Thermal correction to Enthalpy 0.308099 Eh
Thermal correction to Gibbs Free Energy 0.235143 Eh
Sum of electronic and zero-point Energies -1421.233538 Eh
Sum of electronic and thermal Energies -1421.212692 Eh
Sum of electronic and thermal Enthalpies -1421.211748 Eh
Sum of electronic and thermal Free Energies -1421.284704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5182 -3.4688 0.6799 5.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0422 -126.9066 -132.1453 -1.3666 6.0696 7.0334

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