GENERAL INFO

Title: 000006249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3793
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: -1482.87227264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7812 5.2861 0.3380 5.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4618 -149.2186 -151.8679 -13.0668 -6.5588 0.6100

JOB |

Energies

Energy Value Units
SCF Done: -1482.87221171 Eh
Zero-point correction 0.333330 Eh
Thermal correction to Energy 0.356916 Eh
Thermal correction to Enthalpy 0.357861 Eh
Thermal correction to Gibbs Free Energy 0.277442 Eh
Sum of electronic and zero-point Energies -1482.538882 Eh
Sum of electronic and thermal Energies -1482.515295 Eh
Sum of electronic and thermal Enthalpies -1482.514351 Eh
Sum of electronic and thermal Free Energies -1482.594770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5712 5.1172 -0.1023 5.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5239 -153.1971 -152.5716 9.5079 -4.7058 0.9899

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