GENERAL INFO

Title: 000223201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O4S
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: -1474.36290171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8917 -5.5274 2.8775 7.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6884 -143.0250 -144.5507 -31.7699 -10.4556 -1.0226

JOB |

Energies

Energy Value Units
SCF Done: -1474.36283925 Eh
Zero-point correction 0.256901 Eh
Thermal correction to Energy 0.278090 Eh
Thermal correction to Enthalpy 0.279034 Eh
Thermal correction to Gibbs Free Energy 0.204472 Eh
Sum of electronic and zero-point Energies -1474.105938 Eh
Sum of electronic and thermal Energies -1474.084749 Eh
Sum of electronic and thermal Enthalpies -1474.083805 Eh
Sum of electronic and thermal Free Energies -1474.158367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9435 -5.0474 -5.3510 7.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2944 -151.1490 -141.2016 25.8055 -13.2985 -6.1457

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