GENERAL INFO

Title: 000196018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1451.46560898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6842 -0.7578 0.4285 1.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2719 -116.9465 -123.6707 -5.8042 -7.3957 -4.4744

JOB |

Energies

Energy Value Units
SCF Done: -1451.46568134 Eh
Zero-point correction 0.268924 Eh
Thermal correction to Energy 0.285362 Eh
Thermal correction to Enthalpy 0.286306 Eh
Thermal correction to Gibbs Free Energy 0.225687 Eh
Sum of electronic and zero-point Energies -1451.196757 Eh
Sum of electronic and thermal Energies -1451.180320 Eh
Sum of electronic and thermal Enthalpies -1451.179376 Eh
Sum of electronic and thermal Free Energies -1451.239994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7137 -0.7115 -0.4577 1.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7730 -116.3884 -123.2350 6.2625 -7.7820 4.2277

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