GENERAL INFO

Title: 000089207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2 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: -1830.87503010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5716 -2.3615 2.4779 6.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0385 -164.5145 -167.8539 -17.4563 19.9174 -4.0258

JOB |

Energies

Energy Value Units
SCF Done: -1830.87493464 Eh
Zero-point correction 0.399367 Eh
Thermal correction to Energy 0.424661 Eh
Thermal correction to Enthalpy 0.425605 Eh
Thermal correction to Gibbs Free Energy 0.341934 Eh
Sum of electronic and zero-point Energies -1830.475568 Eh
Sum of electronic and thermal Energies -1830.450274 Eh
Sum of electronic and thermal Enthalpies -1830.449329 Eh
Sum of electronic and thermal Free Energies -1830.533001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3874 2.6516 -2.5883 6.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6201 -168.9890 -166.5323 17.5466 -20.8575 -2.1561

Report data Creative Commons License
This HTML file Creative Commons License