GENERAL INFO

Title: 000014159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 2 S 1
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: -1203.58463805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7085 0.8364 -1.4801 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8434 -116.3871 -115.6875 0.7593 8.9154 1.3228

JOB |

Energies

Energy Value Units
SCF Done: -1203.58451957 Eh
Zero-point correction 0.260598 Eh
Thermal correction to Energy 0.277837 Eh
Thermal correction to Enthalpy 0.278781 Eh
Thermal correction to Gibbs Free Energy 0.212462 Eh
Sum of electronic and zero-point Energies -1203.323921 Eh
Sum of electronic and thermal Energies -1203.306683 Eh
Sum of electronic and thermal Enthalpies -1203.305739 Eh
Sum of electronic and thermal Free Energies -1203.372058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4075 -0.9985 -1.4932 1.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6462 -116.4226 -116.6172 0.1608 -8.4118 -3.1728

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