GENERAL INFO

Title: 000229193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4S
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: -1367.21363741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9451 -3.2594 1.1822 6.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2226 -152.3269 -132.1878 -13.8364 -3.4858 -7.0942

JOB |

Energies

Energy Value Units
SCF Done: -1367.21351865 Eh
Zero-point correction 0.289671 Eh
Thermal correction to Energy 0.310942 Eh
Thermal correction to Enthalpy 0.311886 Eh
Thermal correction to Gibbs Free Energy 0.235752 Eh
Sum of electronic and zero-point Energies -1366.923848 Eh
Sum of electronic and thermal Energies -1366.902577 Eh
Sum of electronic and thermal Enthalpies -1366.901633 Eh
Sum of electronic and thermal Free Energies -1366.977767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4604 -2.0098 -1.2586 6.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4738 -155.4048 -131.5298 12.5908 3.0182 -5.7999

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