GENERAL INFO

Title: 000020700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13687
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: -1052.13274976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 -1.2547 -0.0001 1.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5795 -98.5246 -119.8279 -0.2778 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1052.13274890 Eh
Zero-point correction 0.232415 Eh
Thermal correction to Energy 0.245964 Eh
Thermal correction to Enthalpy 0.246908 Eh
Thermal correction to Gibbs Free Energy 0.192587 Eh
Sum of electronic and zero-point Energies -1051.900334 Eh
Sum of electronic and thermal Energies -1051.886785 Eh
Sum of electronic and thermal Enthalpies -1051.885841 Eh
Sum of electronic and thermal Free Energies -1051.940162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 1.2552 0.0001 1.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6100 -98.2775 -119.8279 0.2512 0.0004 0.0002

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