GENERAL INFO

Title: 000289147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2S
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: -1320.05138785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3648 3.2618 -1.6527 4.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4154 -133.4571 -138.7725 -9.7407 5.8327 1.7819

JOB |

Energies

Energy Value Units
SCF Done: -1320.05132879 Eh
Zero-point correction 0.319065 Eh
Thermal correction to Energy 0.340482 Eh
Thermal correction to Enthalpy 0.341426 Eh
Thermal correction to Gibbs Free Energy 0.264005 Eh
Sum of electronic and zero-point Energies -1319.732264 Eh
Sum of electronic and thermal Energies -1319.710847 Eh
Sum of electronic and thermal Enthalpies -1319.709903 Eh
Sum of electronic and thermal Free Energies -1319.787324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6217 2.1757 -1.0541 4.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4132 -140.7679 -136.6424 -4.3616 2.9601 3.2003

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