GENERAL INFO

Title: 000021614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Cl 2 O 2 S 2
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: -2557.18512061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 7.3526 0.0001 7.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7543 -166.2735 -168.7349 0.0000 0.0038 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2557.18512061 Eh
Zero-point correction 0.223446 Eh
Thermal correction to Energy 0.245008 Eh
Thermal correction to Enthalpy 0.245952 Eh
Thermal correction to Gibbs Free Energy 0.171280 Eh
Sum of electronic and zero-point Energies -2556.961675 Eh
Sum of electronic and thermal Energies -2556.940113 Eh
Sum of electronic and thermal Enthalpies -2556.939169 Eh
Sum of electronic and thermal Free Energies -2557.013840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 7.3526 0.0001 7.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7543 -165.6869 -168.7349 0.0000 0.0038 0.0000

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