GENERAL INFO

Title: 000217975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130933
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: -1506.09441900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3644 2.8772 1.7845 3.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6123 -155.1206 -151.3455 -2.4072 5.9651 6.9748

JOB |

Energies

Energy Value Units
SCF Done: -1506.09443491 Eh
Zero-point correction 0.374035 Eh
Thermal correction to Energy 0.398323 Eh
Thermal correction to Enthalpy 0.399267 Eh
Thermal correction to Gibbs Free Energy 0.316847 Eh
Sum of electronic and zero-point Energies -1505.720400 Eh
Sum of electronic and thermal Energies -1505.696112 Eh
Sum of electronic and thermal Enthalpies -1505.695167 Eh
Sum of electronic and thermal Free Energies -1505.777588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6493 2.7857 1.8467 3.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6495 -156.7591 -151.4096 -1.6758 4.7092 7.3244

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