GENERAL INFO

Title: 000259523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14Cl2S2
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: -2447.32032017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.4041 0.8005 1.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5321 -144.1083 -168.2525 0.0040 0.0009 8.4348

JOB |

Energies

Energy Value Units
SCF Done: -2447.32043610 Eh
Zero-point correction 0.267303 Eh
Thermal correction to Energy 0.288897 Eh
Thermal correction to Enthalpy 0.289842 Eh
Thermal correction to Gibbs Free Energy 0.210764 Eh
Sum of electronic and zero-point Energies -2447.053133 Eh
Sum of electronic and thermal Energies -2447.031539 Eh
Sum of electronic and thermal Enthalpies -2447.030595 Eh
Sum of electronic and thermal Free Energies -2447.109673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2901 0.9735 1.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5316 -141.9243 -170.1277 0.0004 0.0000 -5.0199

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