GENERAL INFO

Title: 000280412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2S
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: -1275.90085549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7349 3.8056 3.7465 5.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1765 -126.7695 -135.7365 -21.8277 -5.0164 -12.3581

JOB |

Energies

Energy Value Units
SCF Done: -1275.90084016 Eh
Zero-point correction 0.282472 Eh
Thermal correction to Energy 0.302698 Eh
Thermal correction to Enthalpy 0.303642 Eh
Thermal correction to Gibbs Free Energy 0.229558 Eh
Sum of electronic and zero-point Energies -1275.618368 Eh
Sum of electronic and thermal Energies -1275.598142 Eh
Sum of electronic and thermal Enthalpies -1275.597198 Eh
Sum of electronic and thermal Free Energies -1275.671282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6138 3.9648 -3.6339 5.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9956 -128.1104 -134.5536 20.2163 -3.6205 11.7793

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