GENERAL INFO

Title: 000059358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 4 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: -1391.92791230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 -1.0615 -2.3380 2.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2161 -139.2181 -140.7261 -1.7402 -12.5759 -2.2005

JOB |

Energies

Energy Value Units
SCF Done: -1391.92793167 Eh
Zero-point correction 0.273003 Eh
Thermal correction to Energy 0.293841 Eh
Thermal correction to Enthalpy 0.294785 Eh
Thermal correction to Gibbs Free Energy 0.219207 Eh
Sum of electronic and zero-point Energies -1391.654929 Eh
Sum of electronic and thermal Energies -1391.634091 Eh
Sum of electronic and thermal Enthalpies -1391.633147 Eh
Sum of electronic and thermal Free Energies -1391.708725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3879 1.4886 -2.0689 2.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3376 -141.5719 -139.8724 -0.7980 11.8284 4.0057

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