GENERAL INFO

Title: 000266060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2S
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: -1274.72916681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6848 -4.5365 2.5237 5.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4534 -142.4904 -119.0023 -25.4453 -3.7983 -0.3955

JOB |

Energies

Energy Value Units
SCF Done: -1274.72908776 Eh
Zero-point correction 0.261381 Eh
Thermal correction to Energy 0.279992 Eh
Thermal correction to Enthalpy 0.280936 Eh
Thermal correction to Gibbs Free Energy 0.211801 Eh
Sum of electronic and zero-point Energies -1274.467707 Eh
Sum of electronic and thermal Energies -1274.449096 Eh
Sum of electronic and thermal Enthalpies -1274.448151 Eh
Sum of electronic and thermal Free Energies -1274.517286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2712 4.6636 1.6988 5.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5785 -144.5712 -117.7326 -24.3547 4.6059 0.9136

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