GENERAL INFO

Title: 000268681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14S
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: -1015.22564720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8720 0.2588 -1.6318 1.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1126 -99.6069 -104.3672 -6.8137 5.8847 -3.3404

JOB |

Energies

Energy Value Units
SCF Done: -1015.22558336 Eh
Zero-point correction 0.245433 Eh
Thermal correction to Energy 0.260323 Eh
Thermal correction to Enthalpy 0.261267 Eh
Thermal correction to Gibbs Free Energy 0.201861 Eh
Sum of electronic and zero-point Energies -1014.980151 Eh
Sum of electronic and thermal Energies -1014.965261 Eh
Sum of electronic and thermal Enthalpies -1014.964317 Eh
Sum of electronic and thermal Free Energies -1015.023722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0111 0.2369 1.5529 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3109 -101.2356 -105.3094 6.5490 5.3694 1.5114

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