GENERAL INFO

Title: 000289412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O4S
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: -1443.49031839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7517 -2.5149 2.3220 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2796 -130.2759 -126.0061 -24.1292 -22.7314 11.5242

JOB |

Energies

Energy Value Units
SCF Done: -1443.49032616 Eh
Zero-point correction 0.298986 Eh
Thermal correction to Energy 0.323201 Eh
Thermal correction to Enthalpy 0.324145 Eh
Thermal correction to Gibbs Free Energy 0.240466 Eh
Sum of electronic and zero-point Energies -1443.191340 Eh
Sum of electronic and thermal Energies -1443.167125 Eh
Sum of electronic and thermal Enthalpies -1443.166181 Eh
Sum of electronic and thermal Free Energies -1443.249860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3948 2.0510 -2.9383 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2488 -136.6870 -143.4779 10.0166 8.3278 1.6101

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