GENERAL INFO

Title: 000064913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 4 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: -1792.33439935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.0014 0.1311 0.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7583 -143.5977 -159.4785 -1.7633 0.0353 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1792.33440092 Eh
Zero-point correction 0.318957 Eh
Thermal correction to Energy 0.343167 Eh
Thermal correction to Enthalpy 0.344112 Eh
Thermal correction to Gibbs Free Energy 0.258578 Eh
Sum of electronic and zero-point Energies -1792.015444 Eh
Sum of electronic and thermal Energies -1791.991234 Eh
Sum of electronic and thermal Enthalpies -1791.990289 Eh
Sum of electronic and thermal Free Energies -1792.075823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0013 -0.1311 0.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7675 -143.5885 -159.5113 1.8042 0.0432 -0.0013

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