GENERAL INFO

Title: 000173053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 6 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: -2055.24203661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4179 6.7354 -2.4227 7.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0731 -191.8755 -172.2055 -6.6932 -12.5308 14.4282

JOB |

Energies

Energy Value Units
SCF Done: -2055.24197720 Eh
Zero-point correction 0.318131 Eh
Thermal correction to Energy 0.344938 Eh
Thermal correction to Enthalpy 0.345882 Eh
Thermal correction to Gibbs Free Energy 0.260066 Eh
Sum of electronic and zero-point Energies -2054.923846 Eh
Sum of electronic and thermal Energies -2054.897039 Eh
Sum of electronic and thermal Enthalpies -2054.896095 Eh
Sum of electronic and thermal Free Energies -2054.981911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9211 1.5877 -7.0622 7.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9030 -162.3657 -196.6566 -12.8632 -3.4272 4.2767

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