GENERAL INFO

Title: 000002559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1614.83455437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4164 -5.3889 12.7574 15.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.5900 -187.7691 -217.7058 -2.8068 34.9180 19.4213

JOB |

Energies

Energy Value Units
SCF Done: -1614.83443634 Eh
Zero-point correction 0.303285 Eh
Thermal correction to Energy 0.328120 Eh
Thermal correction to Enthalpy 0.329064 Eh
Thermal correction to Gibbs Free Energy 0.244430 Eh
Sum of electronic and zero-point Energies -1614.531151 Eh
Sum of electronic and thermal Energies -1614.506316 Eh
Sum of electronic and thermal Enthalpies -1614.505372 Eh
Sum of electronic and thermal Free Energies -1614.590007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9360 -11.0563 1.4670 12.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.4176 -216.9250 -182.5140 -6.8763 30.2287 0.6592

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