GENERAL INFO

Title: 000215703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3S
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: -1351.08879572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8165 1.8480 -2.2390 7.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2240 -149.3386 -128.6599 11.3188 20.2938 -1.8255

JOB |

Energies

Energy Value Units
SCF Done: -1351.08885205 Eh
Zero-point correction 0.290115 Eh
Thermal correction to Energy 0.310568 Eh
Thermal correction to Enthalpy 0.311512 Eh
Thermal correction to Gibbs Free Energy 0.238395 Eh
Sum of electronic and zero-point Energies -1350.798737 Eh
Sum of electronic and thermal Energies -1350.778285 Eh
Sum of electronic and thermal Enthalpies -1350.777340 Eh
Sum of electronic and thermal Free Energies -1350.850457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6922 -2.4550 2.0194 7.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7434 -147.2846 -133.3307 -5.7873 -22.6069 -6.5153

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