GENERAL INFO

Title: 000284341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O2S
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: -1240.26899203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 -6.3405 0.0285 6.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2964 -128.8516 -133.7698 -16.0240 0.0220 0.1067

JOB |

Energies

Energy Value Units
SCF Done: -1240.26897471 Eh
Zero-point correction 0.242942 Eh
Thermal correction to Energy 0.258962 Eh
Thermal correction to Enthalpy 0.259906 Eh
Thermal correction to Gibbs Free Energy 0.198948 Eh
Sum of electronic and zero-point Energies -1240.026032 Eh
Sum of electronic and thermal Energies -1240.010013 Eh
Sum of electronic and thermal Enthalpies -1240.009068 Eh
Sum of electronic and thermal Free Energies -1240.070026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3988 6.3196 -0.0304 6.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4073 -126.9634 -133.7696 15.5081 -0.0270 0.0891

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