GENERAL INFO

Title: 000215031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29ClN2S
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: -1897.95287230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0486 2.0391 -0.3154 2.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3743 -182.3049 -173.8123 2.3282 1.3891 -5.7402

JOB |

Energies

Energy Value Units
SCF Done: -1897.95278876 Eh
Zero-point correction 0.476252 Eh
Thermal correction to Energy 0.500587 Eh
Thermal correction to Enthalpy 0.501531 Eh
Thermal correction to Gibbs Free Energy 0.421361 Eh
Sum of electronic and zero-point Energies -1897.476537 Eh
Sum of electronic and thermal Energies -1897.452202 Eh
Sum of electronic and thermal Enthalpies -1897.451258 Eh
Sum of electronic and thermal Free Energies -1897.531428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5533 1.6520 -0.4671 2.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2642 -181.1284 -172.9745 1.4585 2.6327 -4.6595

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