GENERAL INFO

Title: 000184415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 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: -1257.68417102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7018 -0.0880 0.7426 1.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3817 -120.4420 -133.3637 4.8859 0.7958 -2.2848

JOB |

Energies

Energy Value Units
SCF Done: -1257.68418528 Eh
Zero-point correction 0.254566 Eh
Thermal correction to Energy 0.272280 Eh
Thermal correction to Enthalpy 0.273225 Eh
Thermal correction to Gibbs Free Energy 0.206646 Eh
Sum of electronic and zero-point Energies -1257.429619 Eh
Sum of electronic and thermal Energies -1257.411905 Eh
Sum of electronic and thermal Enthalpies -1257.410961 Eh
Sum of electronic and thermal Free Energies -1257.477539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6894 0.4696 0.5975 1.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3926 -121.3129 -133.2959 0.9128 -0.3581 -2.5129

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