GENERAL INFO

Title: 000158425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97073
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: -1052.12871484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9309 -0.5105 -0.0006 1.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7776 -99.5770 -119.8398 3.9061 -0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1052.12871737 Eh
Zero-point correction 0.232115 Eh
Thermal correction to Energy 0.245860 Eh
Thermal correction to Enthalpy 0.246804 Eh
Thermal correction to Gibbs Free Energy 0.190945 Eh
Sum of electronic and zero-point Energies -1051.896603 Eh
Sum of electronic and thermal Energies -1051.882858 Eh
Sum of electronic and thermal Enthalpies -1051.881914 Eh
Sum of electronic and thermal Free Energies -1051.937773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9428 0.4880 0.0006 1.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8195 -99.2137 -119.8399 -3.8614 0.0004 -0.0005

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