GENERAL INFO

Title: 000147842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3 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: -1393.93573950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3784 4.4917 2.3330 5.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0324 -135.8660 -159.2375 4.1537 2.6701 -10.7237

JOB |

Energies

Energy Value Units
SCF Done: -1393.93579697 Eh
Zero-point correction 0.301976 Eh
Thermal correction to Energy 0.322835 Eh
Thermal correction to Enthalpy 0.323780 Eh
Thermal correction to Gibbs Free Energy 0.253941 Eh
Sum of electronic and zero-point Energies -1393.633821 Eh
Sum of electronic and thermal Energies -1393.612962 Eh
Sum of electronic and thermal Enthalpies -1393.612017 Eh
Sum of electronic and thermal Free Energies -1393.681856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6858 4.3498 -1.9987 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8885 -132.5949 -157.3356 -5.6987 5.3226 10.5501

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