GENERAL INFO

Title: 000149850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 4 S 1
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: -1466.73496242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2734 6.2608 2.7648 14.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1957 -136.5920 -161.9056 -31.9656 -16.8314 -8.2313

JOB |

Energies

Energy Value Units
SCF Done: -1466.73492988 Eh
Zero-point correction 0.261779 Eh
Thermal correction to Energy 0.281292 Eh
Thermal correction to Enthalpy 0.282236 Eh
Thermal correction to Gibbs Free Energy 0.213454 Eh
Sum of electronic and zero-point Energies -1466.473151 Eh
Sum of electronic and thermal Energies -1466.453638 Eh
Sum of electronic and thermal Enthalpies -1466.452694 Eh
Sum of electronic and thermal Free Energies -1466.521476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8698 5.2632 -1.7211 14.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3432 -131.6523 -158.5273 26.1999 -11.4008 10.0609

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