GENERAL INFO

Title: 000109543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 4 S 2
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: -1901.70435680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1887 3.3691 0.4150 13.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2134 -164.1723 -162.8510 4.2997 3.2939 -1.5167

JOB |

Energies

Energy Value Units
SCF Done: -1901.70434604 Eh
Zero-point correction 0.328680 Eh
Thermal correction to Energy 0.354607 Eh
Thermal correction to Enthalpy 0.355551 Eh
Thermal correction to Gibbs Free Energy 0.269939 Eh
Sum of electronic and zero-point Energies -1901.375666 Eh
Sum of electronic and thermal Energies -1901.349739 Eh
Sum of electronic and thermal Enthalpies -1901.348795 Eh
Sum of electronic and thermal Free Energies -1901.434407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2951 2.8993 0.5558 13.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3025 -163.1525 -162.9707 0.8357 3.5290 -1.4276

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