GENERAL INFO

Title: 000185457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 6 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: -1593.99557132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5561 5.3006 -2.0325 5.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2235 -138.9398 -159.6901 -12.2052 4.1262 5.5726

JOB |

Energies

Energy Value Units
SCF Done: -1593.99558709 Eh
Zero-point correction 0.315178 Eh
Thermal correction to Energy 0.339757 Eh
Thermal correction to Enthalpy 0.340701 Eh
Thermal correction to Gibbs Free Energy 0.257106 Eh
Sum of electronic and zero-point Energies -1593.680409 Eh
Sum of electronic and thermal Energies -1593.655830 Eh
Sum of electronic and thermal Enthalpies -1593.654886 Eh
Sum of electronic and thermal Free Energies -1593.738481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1589 -1.2512 -2.0855 5.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0216 -150.2172 -160.1771 9.3879 5.4204 -3.8778

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