GENERAL INFO

Title: 000275145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3S
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: -1240.67327230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3489 1.1237 -0.8652 1.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1853 -119.3825 -115.1839 2.7225 2.0228 5.0430

JOB |

Energies

Energy Value Units
SCF Done: -1240.67331804 Eh
Zero-point correction 0.255873 Eh
Thermal correction to Energy 0.274775 Eh
Thermal correction to Enthalpy 0.275719 Eh
Thermal correction to Gibbs Free Energy 0.207316 Eh
Sum of electronic and zero-point Energies -1240.417445 Eh
Sum of electronic and thermal Energies -1240.398543 Eh
Sum of electronic and thermal Enthalpies -1240.397599 Eh
Sum of electronic and thermal Free Energies -1240.466002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5338 0.9213 -0.9996 1.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3311 -117.4317 -116.4131 1.9963 2.6156 5.3114

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