GENERAL INFO

Title: 000153095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 1 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: -1165.33521803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4473 3.0189 1.1568 3.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5605 -116.9425 -126.8165 14.2294 -7.9281 1.5773

JOB |

Energies

Energy Value Units
SCF Done: -1165.33518797 Eh
Zero-point correction 0.241945 Eh
Thermal correction to Energy 0.257674 Eh
Thermal correction to Enthalpy 0.258618 Eh
Thermal correction to Gibbs Free Energy 0.198608 Eh
Sum of electronic and zero-point Energies -1165.093243 Eh
Sum of electronic and thermal Energies -1165.077514 Eh
Sum of electronic and thermal Enthalpies -1165.076570 Eh
Sum of electronic and thermal Free Energies -1165.136580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6408 -2.8627 1.2887 3.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5632 -115.7248 -126.7424 16.1419 6.8609 -1.4264

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