GENERAL INFO

Title: 000239788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2S
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: -1330.11049191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9726 1.6119 -0.1420 5.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3717 -119.1299 -142.4995 2.5898 1.1494 -1.1587

JOB |

Energies

Energy Value Units
SCF Done: -1330.11048072 Eh
Zero-point correction 0.278862 Eh
Thermal correction to Energy 0.298517 Eh
Thermal correction to Enthalpy 0.299461 Eh
Thermal correction to Gibbs Free Energy 0.228866 Eh
Sum of electronic and zero-point Energies -1329.831619 Eh
Sum of electronic and thermal Energies -1329.811963 Eh
Sum of electronic and thermal Enthalpies -1329.811019 Eh
Sum of electronic and thermal Free Energies -1329.881615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9527 -1.6779 0.0068 5.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8666 -119.5858 -142.5806 2.7282 0.0235 0.0059

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