GENERAL INFO

Title: 000239605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2S
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: -1088.22088340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2094 0.9752 -2.1522 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9968 -97.5065 -107.8127 -4.5369 -3.7785 3.1900

JOB |

Energies

Energy Value Units
SCF Done: -1088.22087398 Eh
Zero-point correction 0.220286 Eh
Thermal correction to Energy 0.235580 Eh
Thermal correction to Enthalpy 0.236525 Eh
Thermal correction to Gibbs Free Energy 0.175004 Eh
Sum of electronic and zero-point Energies -1088.000588 Eh
Sum of electronic and thermal Energies -1087.985294 Eh
Sum of electronic and thermal Enthalpies -1087.984349 Eh
Sum of electronic and thermal Free Energies -1088.045870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4000 -1.0222 -2.0096 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7879 -96.7391 -106.8033 -4.2039 3.6102 -3.9990

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