GENERAL INFO

Title: 000090669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60559
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: -1052.13238261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2495 -0.7229 0.0000 0.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3891 -100.1966 -119.8617 3.7393 0.0010 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1052.13238977 Eh
Zero-point correction 0.231956 Eh
Thermal correction to Energy 0.245608 Eh
Thermal correction to Enthalpy 0.246552 Eh
Thermal correction to Gibbs Free Energy 0.191939 Eh
Sum of electronic and zero-point Energies -1051.900434 Eh
Sum of electronic and thermal Energies -1051.886782 Eh
Sum of electronic and thermal Enthalpies -1051.885837 Eh
Sum of electronic and thermal Free Energies -1051.940450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 0.7198 0.0000 0.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4495 -99.8485 -119.8619 3.7432 -0.0010 -0.0013

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