GENERAL INFO

Title: 000041142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 3 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: -1828.89592125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9148 1.2494 0.6155 2.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8724 -178.7267 -161.6093 5.4085 4.6330 0.4811

JOB |

Energies

Energy Value Units
SCF Done: -1828.89591434 Eh
Zero-point correction 0.369761 Eh
Thermal correction to Energy 0.395568 Eh
Thermal correction to Enthalpy 0.396513 Eh
Thermal correction to Gibbs Free Energy 0.310142 Eh
Sum of electronic and zero-point Energies -1828.526153 Eh
Sum of electronic and thermal Energies -1828.500346 Eh
Sum of electronic and thermal Enthalpies -1828.499402 Eh
Sum of electronic and thermal Free Energies -1828.585773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9191 1.3401 0.3558 2.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0738 -178.0040 -162.5273 5.3901 3.2393 3.6483

Report data Creative Commons License
This HTML file Creative Commons License