GENERAL INFO

Title: 000215013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27ClN2S2
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: -2180.58732921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2575 -2.1283 1.2368 4.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0573 -200.4198 -171.8652 -1.6234 0.8786 10.8744

JOB |

Energies

Energy Value Units
SCF Done: -2180.58720423 Eh
Zero-point correction 0.429420 Eh
Thermal correction to Energy 0.457750 Eh
Thermal correction to Enthalpy 0.458694 Eh
Thermal correction to Gibbs Free Energy 0.359306 Eh
Sum of electronic and zero-point Energies -2180.157784 Eh
Sum of electronic and thermal Energies -2180.129455 Eh
Sum of electronic and thermal Enthalpies -2180.128511 Eh
Sum of electronic and thermal Free Energies -2180.227898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5805 -1.3606 -1.4137 4.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4222 -198.6705 -173.2976 5.4891 4.3672 -11.8863

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