GENERAL INFO

Title: 000234099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138248
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: -1091.38603750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9679 -0.6801 0.0001 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9536 -107.1668 -125.9873 4.1788 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1091.38603886 Eh
Zero-point correction 0.259305 Eh
Thermal correction to Energy 0.274599 Eh
Thermal correction to Enthalpy 0.275543 Eh
Thermal correction to Gibbs Free Energy 0.217483 Eh
Sum of electronic and zero-point Energies -1091.126734 Eh
Sum of electronic and thermal Energies -1091.111440 Eh
Sum of electronic and thermal Enthalpies -1091.110496 Eh
Sum of electronic and thermal Free Energies -1091.168556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9780 -0.6655 0.0001 1.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0287 -106.8115 -125.9876 4.1614 0.0002 0.0003

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