GENERAL INFO

Title: 000245753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClNS
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: -1645.24355552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9781 -0.0953 0.8094 3.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5757 -145.0987 -132.4998 5.5200 0.8395 7.7382

JOB |

Energies

Energy Value Units
SCF Done: -1645.24351036 Eh
Zero-point correction 0.292648 Eh
Thermal correction to Energy 0.312248 Eh
Thermal correction to Enthalpy 0.313192 Eh
Thermal correction to Gibbs Free Energy 0.239825 Eh
Sum of electronic and zero-point Energies -1644.950862 Eh
Sum of electronic and thermal Energies -1644.931262 Eh
Sum of electronic and thermal Enthalpies -1644.930318 Eh
Sum of electronic and thermal Free Energies -1645.003686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9301 -0.0275 -0.9722 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5868 -141.5721 -136.2692 -4.9132 0.1372 9.8753

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