GENERAL INFO

Title: 000009565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 4 S 1
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: -1366.08333672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0316 3.4158 -0.7048 6.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2880 -126.1893 -130.0581 30.1122 2.1047 -8.2787

JOB |

Energies

Energy Value Units
SCF Done: -1366.08332479 Eh
Zero-point correction 0.267476 Eh
Thermal correction to Energy 0.288594 Eh
Thermal correction to Enthalpy 0.289538 Eh
Thermal correction to Gibbs Free Energy 0.213043 Eh
Sum of electronic and zero-point Energies -1365.815849 Eh
Sum of electronic and thermal Energies -1365.794731 Eh
Sum of electronic and thermal Enthalpies -1365.793787 Eh
Sum of electronic and thermal Free Energies -1365.870282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6169 4.0135 -0.9397 6.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2230 -125.7179 -136.3804 -22.8213 16.0525 5.7862

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