GENERAL INFO

Title: 000158426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97070
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: -1052.13124953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 -0.1358 -0.0002 0.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2727 -97.2770 -119.8049 3.4349 -0.0018 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1052.13130076 Eh
Zero-point correction 0.231944 Eh
Thermal correction to Energy 0.245859 Eh
Thermal correction to Enthalpy 0.246804 Eh
Thermal correction to Gibbs Free Energy 0.190572 Eh
Sum of electronic and zero-point Energies -1051.899357 Eh
Sum of electronic and thermal Energies -1051.885441 Eh
Sum of electronic and thermal Enthalpies -1051.884497 Eh
Sum of electronic and thermal Free Energies -1051.940728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3744 -0.1074 -0.0002 0.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7248 -96.7033 -119.8054 3.4715 -0.0017 -0.0018

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