GENERAL INFO

Title: 000084550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 1 N 4 O 4 S 1
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: -2115.04118249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7225 -3.9363 2.8612 12.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0919 -166.8239 -198.6054 -22.1168 15.8124 7.2369

JOB |

Energies

Energy Value Units
SCF Done: -2115.04118549 Eh
Zero-point correction 0.419869 Eh
Thermal correction to Energy 0.451571 Eh
Thermal correction to Enthalpy 0.452515 Eh
Thermal correction to Gibbs Free Energy 0.349608 Eh
Sum of electronic and zero-point Energies -2114.621317 Eh
Sum of electronic and thermal Energies -2114.589615 Eh
Sum of electronic and thermal Enthalpies -2114.588670 Eh
Sum of electronic and thermal Free Energies -2114.691578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7069 -2.7010 4.0957 12.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1275 -168.3830 -196.7778 -14.6216 19.7979 -6.7688

Report data Creative Commons License
This HTML file Creative Commons License