GENERAL INFO

Title: 000143057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1092.49632374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7430 -0.0001 -0.4845 0.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5300 -102.6599 -124.3310 -0.0010 -11.9403 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1092.49632839 Eh
Zero-point correction 0.282152 Eh
Thermal correction to Energy 0.296893 Eh
Thermal correction to Enthalpy 0.297837 Eh
Thermal correction to Gibbs Free Energy 0.241640 Eh
Sum of electronic and zero-point Energies -1092.214177 Eh
Sum of electronic and thermal Energies -1092.199435 Eh
Sum of electronic and thermal Enthalpies -1092.198491 Eh
Sum of electronic and thermal Free Energies -1092.254688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 0.0000 0.4626 0.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9524 -102.6596 -124.9190 -0.0001 -11.7121 0.0000

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