GENERAL INFO

Title: 000153097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1283.09465463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7386 3.3821 -1.3687 4.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6108 -133.1606 -147.7587 14.2114 7.1482 -1.7490

JOB |

Energies

Energy Value Units
SCF Done: -1283.09455178 Eh
Zero-point correction 0.324411 Eh
Thermal correction to Energy 0.344324 Eh
Thermal correction to Enthalpy 0.345268 Eh
Thermal correction to Gibbs Free Energy 0.276060 Eh
Sum of electronic and zero-point Energies -1282.770141 Eh
Sum of electronic and thermal Energies -1282.750228 Eh
Sum of electronic and thermal Enthalpies -1282.749284 Eh
Sum of electronic and thermal Free Energies -1282.818491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8985 -3.3050 1.2179 4.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5313 -131.9249 -147.9888 -15.1289 -7.1694 -1.0549

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