GENERAL INFO

Title: 000224099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12O2S
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: -1316.57152813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9416 2.6248 1.6911 3.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2068 -142.5882 -140.2734 10.4371 10.5028 2.0673

JOB |

Energies

Energy Value Units
SCF Done: -1316.57156959 Eh
Zero-point correction 0.255952 Eh
Thermal correction to Energy 0.274302 Eh
Thermal correction to Enthalpy 0.275246 Eh
Thermal correction to Gibbs Free Energy 0.206566 Eh
Sum of electronic and zero-point Energies -1316.315618 Eh
Sum of electronic and thermal Energies -1316.297267 Eh
Sum of electronic and thermal Enthalpies -1316.296323 Eh
Sum of electronic and thermal Free Energies -1316.365004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9980 -2.9171 1.0096 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3444 -138.2934 -143.8785 -15.9922 1.9762 0.8182

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