GENERAL INFO

Title: 000292885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O4S
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: -1388.22527520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0055 4.5194 1.0189 4.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0600 -133.9115 -135.3780 -24.3110 3.4974 -0.7322

JOB |

Energies

Energy Value Units
SCF Done: -1388.22527001 Eh
Zero-point correction 0.284229 Eh
Thermal correction to Energy 0.307077 Eh
Thermal correction to Enthalpy 0.308022 Eh
Thermal correction to Gibbs Free Energy 0.229067 Eh
Sum of electronic and zero-point Energies -1387.941041 Eh
Sum of electronic and thermal Energies -1387.918193 Eh
Sum of electronic and thermal Enthalpies -1387.917248 Eh
Sum of electronic and thermal Free Energies -1387.996203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1128 -4.5440 -0.7667 4.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5503 -132.8301 -135.5076 23.9782 -4.4311 -1.0178

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