GENERAL INFO

Title: 000112882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 11 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: -2392.87581380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0452 7.9673 2.3207 8.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8525 -223.3963 -196.1763 -11.5616 -4.7725 -12.9088

JOB |

Energies

Energy Value Units
SCF Done: -2392.87586732 Eh
Zero-point correction 0.326453 Eh
Thermal correction to Energy 0.359966 Eh
Thermal correction to Enthalpy 0.360910 Eh
Thermal correction to Gibbs Free Energy 0.254807 Eh
Sum of electronic and zero-point Energies -2392.549414 Eh
Sum of electronic and thermal Energies -2392.515901 Eh
Sum of electronic and thermal Enthalpies -2392.514957 Eh
Sum of electronic and thermal Free Energies -2392.621060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0140 7.9230 2.5025 8.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3929 -216.1530 -197.9176 -10.8264 -9.4951 -13.2036

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