GENERAL INFO

Title: 000214576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28ClN3S
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: -1913.99804210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7119 0.3856 0.9267 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8011 -176.7760 -177.3610 0.6421 -10.1507 -3.6007

JOB |

Energies

Energy Value Units
SCF Done: -1913.99783069 Eh
Zero-point correction 0.464300 Eh
Thermal correction to Energy 0.488529 Eh
Thermal correction to Enthalpy 0.489473 Eh
Thermal correction to Gibbs Free Energy 0.408632 Eh
Sum of electronic and zero-point Energies -1913.533531 Eh
Sum of electronic and thermal Energies -1913.509302 Eh
Sum of electronic and thermal Enthalpies -1913.508358 Eh
Sum of electronic and thermal Free Energies -1913.589199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7030 0.1470 1.0169 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2330 -175.3691 -178.2626 1.8820 -9.9724 -3.4113

Report data Creative Commons License
This HTML file Creative Commons License