GENERAL INFO

Title: 000002637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 3 O 7 S 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2104.55133442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4669 0.2173 -5.6439 7.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7867 -176.7766 -221.2426 -8.4179 13.0837 -17.3268

JOB |

Energies

Energy Value Units
SCF Done: -2104.55138625 Eh
Zero-point correction 0.310075 Eh
Thermal correction to Energy 0.338276 Eh
Thermal correction to Enthalpy 0.339220 Eh
Thermal correction to Gibbs Free Energy 0.247483 Eh
Sum of electronic and zero-point Energies -2104.241311 Eh
Sum of electronic and thermal Energies -2104.213110 Eh
Sum of electronic and thermal Enthalpies -2104.212166 Eh
Sum of electronic and thermal Free Energies -2104.303903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8989 2.9016 6.2577 7.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0946 -209.9514 -199.0388 5.2304 -22.0834 -25.2407

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