GENERAL INFO

Title: 000284796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10OS
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: -1011.89069171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4684 5.1325 -0.6171 5.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4972 -94.7024 -104.7852 2.8792 0.7137 -1.3551

JOB |

Energies

Energy Value Units
SCF Done: -1011.89071583 Eh
Zero-point correction 0.194902 Eh
Thermal correction to Energy 0.208065 Eh
Thermal correction to Enthalpy 0.209009 Eh
Thermal correction to Gibbs Free Energy 0.154558 Eh
Sum of electronic and zero-point Energies -1011.695814 Eh
Sum of electronic and thermal Energies -1011.682651 Eh
Sum of electronic and thermal Enthalpies -1011.681707 Eh
Sum of electronic and thermal Free Energies -1011.736158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7762 -5.0720 0.0100 5.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2508 -94.2383 -105.0204 -5.1594 -0.0845 -0.0332

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