GENERAL INFO

Title: 000218276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O4S
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: -1440.94811452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6315 3.2600 -2.8149 7.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6173 -141.2060 -141.5798 -22.2899 9.8491 3.4404

JOB |

Energies

Energy Value Units
SCF Done: -1440.94809659 Eh
Zero-point correction 0.257886 Eh
Thermal correction to Energy 0.278539 Eh
Thermal correction to Enthalpy 0.279484 Eh
Thermal correction to Gibbs Free Energy 0.207222 Eh
Sum of electronic and zero-point Energies -1440.690210 Eh
Sum of electronic and thermal Energies -1440.669557 Eh
Sum of electronic and thermal Enthalpies -1440.668613 Eh
Sum of electronic and thermal Free Energies -1440.740875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5888 3.3672 -2.7893 7.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0153 -139.4850 -142.0635 -21.7573 9.9331 3.2641

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