GENERAL INFO

Title: 000174341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1 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: -1243.79777061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9739 -0.3067 1.4759 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3142 -133.9939 -135.6455 -10.7603 -19.8568 -4.4319

JOB |

Energies

Energy Value Units
SCF Done: -1243.79764735 Eh
Zero-point correction 0.294524 Eh
Thermal correction to Energy 0.313210 Eh
Thermal correction to Enthalpy 0.314154 Eh
Thermal correction to Gibbs Free Energy 0.243721 Eh
Sum of electronic and zero-point Energies -1243.503123 Eh
Sum of electronic and thermal Energies -1243.484438 Eh
Sum of electronic and thermal Enthalpies -1243.483493 Eh
Sum of electronic and thermal Free Energies -1243.553927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9177 -1.4333 0.6615 2.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0394 -139.7193 -132.4266 -20.6366 -4.3293 -3.2396

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