GENERAL INFO

Title: 000191312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 7 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: -1651.79870708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9787 -6.5129 -0.4965 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7227 -151.9374 -159.1341 5.8594 -5.4893 6.1674

JOB |

Energies

Energy Value Units
SCF Done: -1651.79869308 Eh
Zero-point correction 0.304611 Eh
Thermal correction to Energy 0.330140 Eh
Thermal correction to Enthalpy 0.331085 Eh
Thermal correction to Gibbs Free Energy 0.242771 Eh
Sum of electronic and zero-point Energies -1651.494082 Eh
Sum of electronic and thermal Energies -1651.468553 Eh
Sum of electronic and thermal Enthalpies -1651.467609 Eh
Sum of electronic and thermal Free Energies -1651.555922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5797 -6.2188 -1.1169 6.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4909 -147.7169 -162.2863 -2.2671 -7.2279 -3.9399

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