GENERAL INFO

Title: 000002171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415
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: -1558.01629263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0167 3.2613 2.5629 4.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4172 -159.5294 -157.9734 -9.3826 -1.0450 9.6118

JOB |

Energies

Energy Value Units
SCF Done: -1558.01625940 Eh
Zero-point correction 0.336514 Eh
Thermal correction to Energy 0.361389 Eh
Thermal correction to Enthalpy 0.362333 Eh
Thermal correction to Gibbs Free Energy 0.278796 Eh
Sum of electronic and zero-point Energies -1557.679746 Eh
Sum of electronic and thermal Energies -1557.654870 Eh
Sum of electronic and thermal Enthalpies -1557.653926 Eh
Sum of electronic and thermal Free Energies -1557.737463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3951 2.6803 -3.0165 4.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8709 -163.5053 -155.1970 7.2710 0.2644 -7.8928

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