GENERAL INFO

Title: 000196117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 1 S 2
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: -1447.92925169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5996 2.1228 1.2027 5.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8946 -112.7862 -122.8650 14.8983 4.9340 -5.3808

JOB |

Energies

Energy Value Units
SCF Done: -1447.92928678 Eh
Zero-point correction 0.203583 Eh
Thermal correction to Energy 0.217918 Eh
Thermal correction to Enthalpy 0.218862 Eh
Thermal correction to Gibbs Free Energy 0.161858 Eh
Sum of electronic and zero-point Energies -1447.725704 Eh
Sum of electronic and thermal Energies -1447.711368 Eh
Sum of electronic and thermal Enthalpies -1447.710424 Eh
Sum of electronic and thermal Free Energies -1447.767429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5346 2.3209 1.0766 5.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1850 -114.2057 -122.1607 14.3456 3.4604 -6.1753

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