GENERAL INFO

Title: 000164557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -1012.86806553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4818 -0.5826 0.0005 0.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3991 -91.6972 -113.8301 0.7998 0.0014 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1012.86809802 Eh
Zero-point correction 0.204454 Eh
Thermal correction to Energy 0.216478 Eh
Thermal correction to Enthalpy 0.217422 Eh
Thermal correction to Gibbs Free Energy 0.165894 Eh
Sum of electronic and zero-point Energies -1012.663644 Eh
Sum of electronic and thermal Energies -1012.651620 Eh
Sum of electronic and thermal Enthalpies -1012.650676 Eh
Sum of electronic and thermal Free Energies -1012.702204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4289 0.6223 0.0005 0.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4110 -91.5842 -113.8298 0.2458 -0.0016 -0.0029

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