GENERAL INFO

Title: 000079749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 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: -1105.21452726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4656 3.5844 1.5084 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1801 -115.0647 -117.8068 -2.1420 -1.1416 -0.2756

JOB |

Energies

Energy Value Units
SCF Done: -1105.21453785 Eh
Zero-point correction 0.217556 Eh
Thermal correction to Energy 0.232067 Eh
Thermal correction to Enthalpy 0.233011 Eh
Thermal correction to Gibbs Free Energy 0.174961 Eh
Sum of electronic and zero-point Energies -1104.996982 Eh
Sum of electronic and thermal Energies -1104.982471 Eh
Sum of electronic and thermal Enthalpies -1104.981527 Eh
Sum of electronic and thermal Free Energies -1105.039577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5082 -3.6449 -1.3405 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1608 -115.7447 -117.5166 1.6707 1.0588 -0.1725

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