GENERAL INFO

Title: 000269089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2S
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: -1219.65348894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5986 6.6402 -0.3074 6.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8721 -131.2714 -125.9186 -6.1647 2.1917 -7.1274

JOB |

Energies

Energy Value Units
SCF Done: -1219.65348413 Eh
Zero-point correction 0.248012 Eh
Thermal correction to Energy 0.266259 Eh
Thermal correction to Enthalpy 0.267203 Eh
Thermal correction to Gibbs Free Energy 0.199803 Eh
Sum of electronic and zero-point Energies -1219.405472 Eh
Sum of electronic and thermal Energies -1219.387225 Eh
Sum of electronic and thermal Enthalpies -1219.386281 Eh
Sum of electronic and thermal Free Energies -1219.453681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3028 6.5194 0.5886 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6328 -135.3294 -125.3701 -0.2041 2.4892 6.4290

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