GENERAL INFO

Title: 000162776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1669.98547824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1663 5.8999 0.9445 5.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7512 -155.3912 -165.3765 -19.1860 -9.7084 6.3773

JOB |

Energies

Energy Value Units
SCF Done: -1669.98549458 Eh
Zero-point correction 0.324501 Eh
Thermal correction to Energy 0.349296 Eh
Thermal correction to Enthalpy 0.350240 Eh
Thermal correction to Gibbs Free Energy 0.266598 Eh
Sum of electronic and zero-point Energies -1669.660993 Eh
Sum of electronic and thermal Energies -1669.636199 Eh
Sum of electronic and thermal Enthalpies -1669.635255 Eh
Sum of electronic and thermal Free Energies -1669.718896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4732 -5.9110 -0.7510 5.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9990 -159.8939 -165.2930 18.0099 10.0088 5.7831

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