GENERAL INFO

Title: 000203394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 3 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: -1295.81519487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2026 4.4413 -5.0052 7.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2596 -129.3935 -134.6067 -10.3303 -1.8369 7.0172

JOB |

Energies

Energy Value Units
SCF Done: -1295.81523258 Eh
Zero-point correction 0.274153 Eh
Thermal correction to Energy 0.292997 Eh
Thermal correction to Enthalpy 0.293941 Eh
Thermal correction to Gibbs Free Energy 0.227087 Eh
Sum of electronic and zero-point Energies -1295.541080 Eh
Sum of electronic and thermal Energies -1295.522235 Eh
Sum of electronic and thermal Enthalpies -1295.521291 Eh
Sum of electronic and thermal Free Energies -1295.588146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 5.1864 -4.2869 7.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3661 -130.8604 -131.7077 -9.4207 -3.9851 6.2761

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