GENERAL INFO

Title: 000218084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129701
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: -1474.35616776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5245 -1.4682 0.2115 9.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1426 -135.2215 -142.7924 66.5524 -8.3971 -1.3836

JOB |

Energies

Energy Value Units
SCF Done: -1474.35617506 Eh
Zero-point correction 0.254381 Eh
Thermal correction to Energy 0.277439 Eh
Thermal correction to Enthalpy 0.278383 Eh
Thermal correction to Gibbs Free Energy 0.198624 Eh
Sum of electronic and zero-point Energies -1474.101794 Eh
Sum of electronic and thermal Energies -1474.078736 Eh
Sum of electronic and thermal Enthalpies -1474.077792 Eh
Sum of electronic and thermal Free Energies -1474.157551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5324 -1.4305 0.0068 9.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8944 -136.0251 -143.0140 65.9563 -0.1543 0.0018

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