GENERAL INFO

Title: 000259506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3S
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: -1162.18138311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9103 0.4303 -1.6894 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9253 -103.8262 -115.5756 9.7045 -4.9534 2.8669

JOB |

Energies

Energy Value Units
SCF Done: -1162.18139642 Eh
Zero-point correction 0.201594 Eh
Thermal correction to Energy 0.217428 Eh
Thermal correction to Enthalpy 0.218373 Eh
Thermal correction to Gibbs Free Energy 0.155334 Eh
Sum of electronic and zero-point Energies -1161.979802 Eh
Sum of electronic and thermal Energies -1161.963968 Eh
Sum of electronic and thermal Enthalpies -1161.963024 Eh
Sum of electronic and thermal Free Energies -1162.026062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9730 -0.0406 -1.6349 3.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8841 -100.5817 -115.3633 11.4116 5.1834 -2.3176

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