GENERAL INFO

Title: 000234642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O2S
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: -1163.10032173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2668 -0.4903 1.8173 2.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3349 -115.5865 -115.3519 5.7107 -1.9893 4.5000

JOB |

Energies

Energy Value Units
SCF Done: -1163.10033992 Eh
Zero-point correction 0.208958 Eh
Thermal correction to Energy 0.224475 Eh
Thermal correction to Enthalpy 0.225419 Eh
Thermal correction to Gibbs Free Energy 0.163947 Eh
Sum of electronic and zero-point Energies -1162.891382 Eh
Sum of electronic and thermal Energies -1162.875865 Eh
Sum of electronic and thermal Enthalpies -1162.874921 Eh
Sum of electronic and thermal Free Energies -1162.936393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4411 0.2838 1.6264 2.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4473 -111.8588 -115.2602 5.5913 -3.1967 3.2353

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