GENERAL INFO

Title: 000103686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1067.12336166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6093 -2.2116 -3.2355 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7350 -110.1221 -110.5589 -23.7828 17.7658 2.4509

JOB |

Energies

Energy Value Units
SCF Done: -1067.12335666 Eh
Zero-point correction 0.207899 Eh
Thermal correction to Energy 0.223428 Eh
Thermal correction to Enthalpy 0.224373 Eh
Thermal correction to Gibbs Free Energy 0.162929 Eh
Sum of electronic and zero-point Energies -1066.915458 Eh
Sum of electronic and thermal Energies -1066.899928 Eh
Sum of electronic and thermal Enthalpies -1066.898984 Eh
Sum of electronic and thermal Free Energies -1066.960428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3856 -1.2400 3.7471 3.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6074 -109.0341 -110.6764 27.6358 11.3897 -2.7022

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