GENERAL INFO

Title: 000289430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183448
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: -1388.16651579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7699 -6.0158 -6.3259 10.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8098 -151.0189 -133.9904 20.1243 -9.1796 0.2912

JOB |

Energies

Energy Value Units
SCF Done: -1388.16644275 Eh
Zero-point correction 0.284942 Eh
Thermal correction to Energy 0.307358 Eh
Thermal correction to Enthalpy 0.308303 Eh
Thermal correction to Gibbs Free Energy 0.229328 Eh
Sum of electronic and zero-point Energies -1387.881500 Eh
Sum of electronic and thermal Energies -1387.859084 Eh
Sum of electronic and thermal Enthalpies -1387.858140 Eh
Sum of electronic and thermal Free Energies -1387.937115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5673 6.4773 -6.0450 10.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2480 -152.4706 -134.9188 16.4259 8.5462 -2.1451

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