GENERAL INFO

Title: 000105414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 5 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: -1557.75158556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8730 5.1565 3.9204 10.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7746 -162.2222 -157.3739 8.7554 -20.1845 16.6058

JOB |

Energies

Energy Value Units
SCF Done: -1557.75157633 Eh
Zero-point correction 0.332134 Eh
Thermal correction to Energy 0.357771 Eh
Thermal correction to Enthalpy 0.358715 Eh
Thermal correction to Gibbs Free Energy 0.273483 Eh
Sum of electronic and zero-point Energies -1557.419442 Eh
Sum of electronic and thermal Energies -1557.393805 Eh
Sum of electronic and thermal Enthalpies -1557.392861 Eh
Sum of electronic and thermal Free Energies -1557.478093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7815 -4.9701 4.3437 10.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6643 -165.1312 -156.9739 8.8914 18.9628 -16.0683

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