GENERAL INFO

Title: 000217976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O4S
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: -1506.09448507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 2.5377 -0.3347 2.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9218 -156.8061 -155.9773 -9.8604 -14.7468 6.0295

JOB |

Energies

Energy Value Units
SCF Done: -1506.09452153 Eh
Zero-point correction 0.373870 Eh
Thermal correction to Energy 0.398297 Eh
Thermal correction to Enthalpy 0.399241 Eh
Thermal correction to Gibbs Free Energy 0.315023 Eh
Sum of electronic and zero-point Energies -1505.720652 Eh
Sum of electronic and thermal Energies -1505.696224 Eh
Sum of electronic and thermal Enthalpies -1505.695280 Eh
Sum of electronic and thermal Free Energies -1505.779498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8444 2.0052 0.3113 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2438 -160.5687 -154.7336 -0.8965 -16.9766 -0.4472

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