GENERAL INFO

Title: 000225269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16OS
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: -1205.66480033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0698 3.6314 1.0695 4.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4668 -128.8842 -126.3390 1.4016 5.1425 -12.6114

JOB |

Energies

Energy Value Units
SCF Done: -1205.66484286 Eh
Zero-point correction 0.288512 Eh
Thermal correction to Energy 0.306967 Eh
Thermal correction to Enthalpy 0.307911 Eh
Thermal correction to Gibbs Free Energy 0.239559 Eh
Sum of electronic and zero-point Energies -1205.376331 Eh
Sum of electronic and thermal Energies -1205.357876 Eh
Sum of electronic and thermal Enthalpies -1205.356932 Eh
Sum of electronic and thermal Free Energies -1205.425283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8320 3.4491 -1.8322 4.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3192 -122.7887 -132.1576 -0.6810 5.9360 11.0421

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