GENERAL INFO

Title: 000289131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O2S
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: -1202.40066572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9694 1.2681 0.2919 1.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7817 -119.6741 -123.8572 -10.8242 -0.6691 2.7212

JOB |

Energies

Energy Value Units
SCF Done: -1202.40066109 Eh
Zero-point correction 0.238350 Eh
Thermal correction to Energy 0.254904 Eh
Thermal correction to Enthalpy 0.255849 Eh
Thermal correction to Gibbs Free Energy 0.192258 Eh
Sum of electronic and zero-point Energies -1202.162311 Eh
Sum of electronic and thermal Energies -1202.145757 Eh
Sum of electronic and thermal Enthalpies -1202.144812 Eh
Sum of electronic and thermal Free Energies -1202.208403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 -0.8777 0.7143 1.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5973 -125.1075 -121.7088 -5.3715 4.0224 -2.0891

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