GENERAL INFO

Title: 000234100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14S
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: -1091.37731619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 -0.3212 0.0000 0.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3320 -105.7842 -126.0692 4.5766 -0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1091.37731538 Eh
Zero-point correction 0.259327 Eh
Thermal correction to Energy 0.274761 Eh
Thermal correction to Enthalpy 0.275705 Eh
Thermal correction to Gibbs Free Energy 0.215759 Eh
Sum of electronic and zero-point Energies -1091.117988 Eh
Sum of electronic and thermal Energies -1091.102555 Eh
Sum of electronic and thermal Enthalpies -1091.101611 Eh
Sum of electronic and thermal Free Energies -1091.161557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5337 -0.3208 0.0000 0.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2858 -105.6506 -126.0692 4.4609 -0.0001 0.0008

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