GENERAL INFO

Title: 000044381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 S 1
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: -1244.80562974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4409 0.7185 0.1055 0.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5337 -123.3346 -149.3872 -4.5494 0.5679 -1.5051

JOB |

Energies

Energy Value Units
SCF Done: -1244.80562758 Eh
Zero-point correction 0.306273 Eh
Thermal correction to Energy 0.323985 Eh
Thermal correction to Enthalpy 0.324929 Eh
Thermal correction to Gibbs Free Energy 0.261647 Eh
Sum of electronic and zero-point Energies -1244.499354 Eh
Sum of electronic and thermal Energies -1244.481643 Eh
Sum of electronic and thermal Enthalpies -1244.480698 Eh
Sum of electronic and thermal Free Energies -1244.543980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4736 -0.6973 0.1095 0.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7751 -122.7866 -149.4086 -4.3770 -0.3559 1.2290

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