GENERAL INFO

Title: 000292056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O5S
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: -1440.01342229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3653 0.5189 1.2248 6.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1652 -155.6999 -132.5851 -18.0788 8.5374 -0.6475

JOB |

Energies

Energy Value Units
SCF Done: -1440.01340509 Eh
Zero-point correction 0.246307 Eh
Thermal correction to Energy 0.268254 Eh
Thermal correction to Enthalpy 0.269198 Eh
Thermal correction to Gibbs Free Energy 0.191780 Eh
Sum of electronic and zero-point Energies -1439.767099 Eh
Sum of electronic and thermal Energies -1439.745152 Eh
Sum of electronic and thermal Enthalpies -1439.744207 Eh
Sum of electronic and thermal Free Energies -1439.821625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7312 2.8874 1.0510 6.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2464 -154.2725 -138.1725 12.4978 1.1248 -9.3757

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