GENERAL INFO

Title: 000225277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134749
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: -1319.98883475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8414 -4.3969 -3.2618 6.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1557 -148.8443 -139.3041 -1.3085 -4.3846 -11.0979

JOB |

Energies

Energy Value Units
SCF Done: -1319.98882416 Eh
Zero-point correction 0.318862 Eh
Thermal correction to Energy 0.340473 Eh
Thermal correction to Enthalpy 0.341417 Eh
Thermal correction to Gibbs Free Energy 0.264570 Eh
Sum of electronic and zero-point Energies -1319.669962 Eh
Sum of electronic and thermal Energies -1319.648351 Eh
Sum of electronic and thermal Enthalpies -1319.647407 Eh
Sum of electronic and thermal Free Energies -1319.724254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9655 4.1056 -3.5212 6.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1718 -146.3305 -141.0869 -0.4609 3.4997 11.3145

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