GENERAL INFO

Title: 000041455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 5 O 1 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: -1904.65304733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6178 3.1331 0.4432 3.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1827 -179.4337 -165.5788 -5.0546 -8.0878 -3.4743

JOB |

Energies

Energy Value Units
SCF Done: -1904.65304468 Eh
Zero-point correction 0.377433 Eh
Thermal correction to Energy 0.403352 Eh
Thermal correction to Enthalpy 0.404297 Eh
Thermal correction to Gibbs Free Energy 0.319247 Eh
Sum of electronic and zero-point Energies -1904.275612 Eh
Sum of electronic and thermal Energies -1904.249692 Eh
Sum of electronic and thermal Enthalpies -1904.248748 Eh
Sum of electronic and thermal Free Energies -1904.333798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 -3.0753 -0.2336 3.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3035 -176.3173 -163.8176 -10.1887 9.0388 -0.6832

Report data Creative Commons License
This HTML file Creative Commons License