GENERAL INFO

Title: 000037313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 3 O 3 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: -1830.19499028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1266 -5.4861 4.4495 7.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3237 -156.8881 -161.8545 -24.4099 1.8838 13.2421

JOB |

Energies

Energy Value Units
SCF Done: -1830.19495891 Eh
Zero-point correction 0.338832 Eh
Thermal correction to Energy 0.361448 Eh
Thermal correction to Enthalpy 0.362393 Eh
Thermal correction to Gibbs Free Energy 0.282911 Eh
Sum of electronic and zero-point Energies -1829.856127 Eh
Sum of electronic and thermal Energies -1829.833510 Eh
Sum of electronic and thermal Enthalpies -1829.832566 Eh
Sum of electronic and thermal Free Energies -1829.912048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9927 -6.8554 1.9271 7.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3180 -166.6699 -150.9964 -25.1416 -6.6399 11.3014

Report data Creative Commons License
This HTML file Creative Commons License