GENERAL INFO

Title: 000259002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O4S
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: -1366.15062961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6015 1.0044 -3.1685 3.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6359 -153.7220 -139.6604 -15.7794 2.2739 7.2370

JOB |

Energies

Energy Value Units
SCF Done: -1366.15055140 Eh
Zero-point correction 0.268447 Eh
Thermal correction to Energy 0.289474 Eh
Thermal correction to Enthalpy 0.290418 Eh
Thermal correction to Gibbs Free Energy 0.214678 Eh
Sum of electronic and zero-point Energies -1365.882104 Eh
Sum of electronic and thermal Energies -1365.861078 Eh
Sum of electronic and thermal Enthalpies -1365.860134 Eh
Sum of electronic and thermal Free Energies -1365.935873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0640 -1.6539 -2.5728 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9416 -159.5209 -135.9530 5.6465 0.9287 2.1410

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