GENERAL INFO

Title: 000081842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1795.17151836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5542 -1.0992 -0.6515 1.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6436 -170.4410 -166.8645 11.2135 -4.7960 -6.9985

JOB |

Energies

Energy Value Units
SCF Done: -1795.17152488 Eh
Zero-point correction 0.341347 Eh
Thermal correction to Energy 0.364877 Eh
Thermal correction to Enthalpy 0.365821 Eh
Thermal correction to Gibbs Free Energy 0.282942 Eh
Sum of electronic and zero-point Energies -1794.830178 Eh
Sum of electronic and thermal Energies -1794.806648 Eh
Sum of electronic and thermal Enthalpies -1794.805704 Eh
Sum of electronic and thermal Free Energies -1794.888583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5578 1.1085 0.6325 1.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5349 -170.5431 -166.5883 -11.4049 4.8365 -7.0955

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