GENERAL INFO

Title: 000206539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O4S
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: -1503.54830532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2203 -2.9259 2.5089 6.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3904 -163.8038 -153.1227 -13.9682 18.1669 3.7886

JOB |

Energies

Energy Value Units
SCF Done: -1503.54827517 Eh
Zero-point correction 0.325386 Eh
Thermal correction to Energy 0.349504 Eh
Thermal correction to Enthalpy 0.350448 Eh
Thermal correction to Gibbs Free Energy 0.270150 Eh
Sum of electronic and zero-point Energies -1503.222889 Eh
Sum of electronic and thermal Energies -1503.198771 Eh
Sum of electronic and thermal Enthalpies -1503.197827 Eh
Sum of electronic and thermal Free Energies -1503.278125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2841 2.8487 2.4643 6.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1903 -163.7077 -152.4469 -12.8108 -17.4793 -3.6746

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