GENERAL INFO

Title: 000282237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16S
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: -1016.44626771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.3668 0.0002 2.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5770 -110.3087 -105.6899 0.0019 -0.8659 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1016.44626838 Eh
Zero-point correction 0.269316 Eh
Thermal correction to Energy 0.283628 Eh
Thermal correction to Enthalpy 0.284572 Eh
Thermal correction to Gibbs Free Energy 0.228904 Eh
Sum of electronic and zero-point Energies -1016.176953 Eh
Sum of electronic and thermal Energies -1016.162641 Eh
Sum of electronic and thermal Enthalpies -1016.161696 Eh
Sum of electronic and thermal Free Energies -1016.217364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.3666 0.0000 2.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6452 -109.4794 -105.6209 0.0000 -1.1106 0.0000

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