GENERAL INFO

Title: 000234097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138250
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: -1015.26783851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4150 -1.2204 0.0159 1.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3529 -99.5566 -112.6130 -2.1353 0.0757 -0.3374

JOB |

Energies

Energy Value Units
SCF Done: -1015.26784571 Eh
Zero-point correction 0.249975 Eh
Thermal correction to Energy 0.263140 Eh
Thermal correction to Enthalpy 0.264085 Eh
Thermal correction to Gibbs Free Energy 0.210359 Eh
Sum of electronic and zero-point Energies -1015.017871 Eh
Sum of electronic and thermal Energies -1015.004705 Eh
Sum of electronic and thermal Enthalpies -1015.003761 Eh
Sum of electronic and thermal Free Energies -1015.057487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4633 -1.1618 0.0141 1.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5731 -99.0376 -112.6132 -2.3055 0.0779 -0.3376

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