GENERAL INFO

Title: 000090480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1052.13251074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 -0.6355 0.0001 0.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6158 -99.0470 -119.8535 3.3392 -0.0010 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1052.13251548 Eh
Zero-point correction 0.231914 Eh
Thermal correction to Energy 0.245687 Eh
Thermal correction to Enthalpy 0.246631 Eh
Thermal correction to Gibbs Free Energy 0.191721 Eh
Sum of electronic and zero-point Energies -1051.900602 Eh
Sum of electronic and thermal Energies -1051.886829 Eh
Sum of electronic and thermal Enthalpies -1051.885884 Eh
Sum of electronic and thermal Free Energies -1051.940794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2974 -0.6289 -0.0001 0.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7151 -98.6717 -119.8537 -3.3494 -0.0009 0.0026

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