GENERAL INFO

Title: 000026813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1443.61301305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2264 0.3954 5.8185 7.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9768 -145.9620 -139.7653 3.9224 3.7797 12.9566

JOB |

Energies

Energy Value Units
SCF Done: -1443.61304853 Eh
Zero-point correction 0.304880 Eh
Thermal correction to Energy 0.327155 Eh
Thermal correction to Enthalpy 0.328099 Eh
Thermal correction to Gibbs Free Energy 0.249735 Eh
Sum of electronic and zero-point Energies -1443.308168 Eh
Sum of electronic and thermal Energies -1443.285893 Eh
Sum of electronic and thermal Enthalpies -1443.284949 Eh
Sum of electronic and thermal Free Energies -1443.363314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1713 0.3822 5.8588 7.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8773 -146.9835 -138.9387 3.8685 6.1053 13.2857

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