GENERAL INFO

Title: 000050658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 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: -1407.69702928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1137 7.0599 -6.0978 9.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9365 -171.3489 -143.0487 17.3051 7.9858 5.3642

JOB |

Energies

Energy Value Units
SCF Done: -1407.69693542 Eh
Zero-point correction 0.325378 Eh
Thermal correction to Energy 0.348826 Eh
Thermal correction to Enthalpy 0.349770 Eh
Thermal correction to Gibbs Free Energy 0.270288 Eh
Sum of electronic and zero-point Energies -1407.371557 Eh
Sum of electronic and thermal Energies -1407.348109 Eh
Sum of electronic and thermal Enthalpies -1407.347165 Eh
Sum of electronic and thermal Free Energies -1407.426648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4961 7.5654 -4.3365 9.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9008 -140.2939 -140.0792 18.3016 7.5109 7.9885

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