GENERAL INFO

Title: 000283395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2S
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: -1315.14706419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6882 -1.7985 -3.4467 3.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5461 -128.4856 -139.0961 -12.6504 -3.1231 -10.5736

JOB |

Energies

Energy Value Units
SCF Done: -1315.14705430 Eh
Zero-point correction 0.309312 Eh
Thermal correction to Energy 0.331247 Eh
Thermal correction to Enthalpy 0.332191 Eh
Thermal correction to Gibbs Free Energy 0.252688 Eh
Sum of electronic and zero-point Energies -1314.837742 Eh
Sum of electronic and thermal Energies -1314.815808 Eh
Sum of electronic and thermal Enthalpies -1314.814863 Eh
Sum of electronic and thermal Free Energies -1314.894366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6698 -0.7880 -3.8106 3.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2935 -124.3082 -142.3550 11.2593 6.4104 -6.8745

Report data Creative Commons License
This HTML file Creative Commons License