GENERAL INFO

Title: 000135909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 1 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: -1642.95556666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2134 0.7130 2.3536 3.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8532 -142.1831 -150.8571 -12.4292 -9.9493 -3.5399

JOB |

Energies

Energy Value Units
SCF Done: -1642.95555872 Eh
Zero-point correction 0.320490 Eh
Thermal correction to Energy 0.340431 Eh
Thermal correction to Enthalpy 0.341375 Eh
Thermal correction to Gibbs Free Energy 0.272402 Eh
Sum of electronic and zero-point Energies -1642.635069 Eh
Sum of electronic and thermal Energies -1642.615128 Eh
Sum of electronic and thermal Enthalpies -1642.614184 Eh
Sum of electronic and thermal Free Energies -1642.683156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2247 0.7512 2.3308 3.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8609 -142.5635 -150.8942 -12.5836 -10.1197 -3.5541

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