GENERAL INFO

Title: 000039423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 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: -1796.26115357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3824 -1.9088 -0.2749 4.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7188 -150.2828 -167.6113 4.5335 -3.2906 -1.8491

JOB |

Energies

Energy Value Units
SCF Done: -1796.26112367 Eh
Zero-point correction 0.375136 Eh
Thermal correction to Energy 0.399647 Eh
Thermal correction to Enthalpy 0.400591 Eh
Thermal correction to Gibbs Free Energy 0.317560 Eh
Sum of electronic and zero-point Energies -1795.885988 Eh
Sum of electronic and thermal Energies -1795.861477 Eh
Sum of electronic and thermal Enthalpies -1795.860533 Eh
Sum of electronic and thermal Free Energies -1795.943563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3676 1.8053 0.7619 4.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1431 -149.8187 -167.6828 -4.2230 2.6182 0.1502

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