GENERAL INFO

Title: 000100774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 2 S 1
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: -1164.31350571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1638 3.0479 0.0020 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0105 -134.4213 -113.7055 0.9472 0.0186 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -1164.31350586 Eh
Zero-point correction 0.231896 Eh
Thermal correction to Energy 0.247280 Eh
Thermal correction to Enthalpy 0.248224 Eh
Thermal correction to Gibbs Free Energy 0.188559 Eh
Sum of electronic and zero-point Energies -1164.081610 Eh
Sum of electronic and thermal Energies -1164.066226 Eh
Sum of electronic and thermal Enthalpies -1164.065281 Eh
Sum of electronic and thermal Free Energies -1164.124947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 -3.0457 -0.0011 3.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2210 -134.8297 -113.7055 -1.4188 -0.0152 -0.0178

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