GENERAL INFO

Title: 000283873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClS
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: -1319.98574111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9910 -1.1147 1.8178 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1817 -93.8042 -94.1097 -7.0784 3.1061 -1.1048

JOB |

Energies

Energy Value Units
SCF Done: -1319.98573805 Eh
Zero-point correction 0.169142 Eh
Thermal correction to Energy 0.181367 Eh
Thermal correction to Enthalpy 0.182311 Eh
Thermal correction to Gibbs Free Energy 0.128338 Eh
Sum of electronic and zero-point Energies -1319.816597 Eh
Sum of electronic and thermal Energies -1319.804371 Eh
Sum of electronic and thermal Enthalpies -1319.803427 Eh
Sum of electronic and thermal Free Energies -1319.857400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0924 -0.8845 1.8847 2.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5616 -95.6470 -93.0666 -4.7749 4.1336 -0.7780

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