GENERAL INFO

Title: 000201304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 Cl 1 N 3 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: -1989.12065417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4319 0.4137 1.3396 2.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9594 -180.2373 -185.9017 2.2334 5.2661 3.3358

JOB |

Energies

Energy Value Units
SCF Done: -1989.12066517 Eh
Zero-point correction 0.467632 Eh
Thermal correction to Energy 0.494497 Eh
Thermal correction to Enthalpy 0.495442 Eh
Thermal correction to Gibbs Free Energy 0.406224 Eh
Sum of electronic and zero-point Energies -1988.653034 Eh
Sum of electronic and thermal Energies -1988.626168 Eh
Sum of electronic and thermal Enthalpies -1988.625224 Eh
Sum of electronic and thermal Free Energies -1988.714441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4045 0.7572 1.2122 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7616 -178.6967 -187.1600 2.8387 4.5155 1.9015

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