GENERAL INFO

Title: 000292261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16OS
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: -1243.78388773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5630 3.1770 -2.7477 4.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8530 -131.6690 -127.2017 1.7030 0.8607 3.6940

JOB |

Energies

Energy Value Units
SCF Done: -1243.78399896 Eh
Zero-point correction 0.295506 Eh
Thermal correction to Energy 0.314467 Eh
Thermal correction to Enthalpy 0.315411 Eh
Thermal correction to Gibbs Free Energy 0.244705 Eh
Sum of electronic and zero-point Energies -1243.488493 Eh
Sum of electronic and thermal Energies -1243.469532 Eh
Sum of electronic and thermal Enthalpies -1243.468588 Eh
Sum of electronic and thermal Free Energies -1243.539294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5156 2.4572 3.1015 4.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4889 -127.5274 -127.8711 -5.3260 -0.5028 -3.7819

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