GENERAL INFO

Title: 000002673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 4 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: -1482.82760476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5440 0.7362 -5.9679 6.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4980 -151.8225 -147.1105 -8.3781 -4.2339 1.7151

JOB |

Energies

Energy Value Units
SCF Done: -1482.82762626 Eh
Zero-point correction 0.331797 Eh
Thermal correction to Energy 0.355738 Eh
Thermal correction to Enthalpy 0.356682 Eh
Thermal correction to Gibbs Free Energy 0.275619 Eh
Sum of electronic and zero-point Energies -1482.495829 Eh
Sum of electronic and thermal Energies -1482.471889 Eh
Sum of electronic and thermal Enthalpies -1482.470944 Eh
Sum of electronic and thermal Free Energies -1482.552008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7017 0.5958 5.9669 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0042 -151.1959 -148.9326 9.0258 -2.6527 -1.3505

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