GENERAL INFO

Title: 000088812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 2 O 6 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: -2114.39465336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7914 1.2222 0.3490 9.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8687 -150.0160 -179.0082 3.7966 -9.2506 -6.7483

JOB |

Energies

Energy Value Units
SCF Done: -2114.39461633 Eh
Zero-point correction 0.346042 Eh
Thermal correction to Energy 0.375132 Eh
Thermal correction to Enthalpy 0.376077 Eh
Thermal correction to Gibbs Free Energy 0.281953 Eh
Sum of electronic and zero-point Energies -2114.048574 Eh
Sum of electronic and thermal Energies -2114.019484 Eh
Sum of electronic and thermal Enthalpies -2114.018540 Eh
Sum of electronic and thermal Free Energies -2114.112663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3351 0.6914 -3.1461 9.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7992 -159.5217 -175.6984 -2.5457 9.0601 17.8972

Report data Creative Commons License
This HTML file Creative Commons License