GENERAL INFO

Title: 000229217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O4S
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: -1442.13417185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6361 0.1353 -2.5932 6.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5448 -159.6235 -138.4212 13.1505 3.9906 -17.5970

JOB |

Energies

Energy Value Units
SCF Done: -1442.13420474 Eh
Zero-point correction 0.276080 Eh
Thermal correction to Energy 0.299202 Eh
Thermal correction to Enthalpy 0.300146 Eh
Thermal correction to Gibbs Free Energy 0.218847 Eh
Sum of electronic and zero-point Energies -1441.858125 Eh
Sum of electronic and thermal Energies -1441.835003 Eh
Sum of electronic and thermal Enthalpies -1441.834058 Eh
Sum of electronic and thermal Free Energies -1441.915357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6565 -0.0920 -2.5501 6.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1938 -154.9220 -141.8083 13.9317 -6.5768 18.7526

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