GENERAL INFO

Title: 000105640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1974.49759081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6699 2.8241 -1.0894 12.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0003 -176.8362 -169.8688 -5.5763 -12.9314 -0.2765

JOB |

Energies

Energy Value Units
SCF Done: -1974.49759652 Eh
Zero-point correction 0.300564 Eh
Thermal correction to Energy 0.326276 Eh
Thermal correction to Enthalpy 0.327221 Eh
Thermal correction to Gibbs Free Energy 0.241176 Eh
Sum of electronic and zero-point Energies -1974.197033 Eh
Sum of electronic and thermal Energies -1974.171320 Eh
Sum of electronic and thermal Enthalpies -1974.170376 Eh
Sum of electronic and thermal Free Energies -1974.256420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6337 -2.8159 1.4424 12.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3095 -176.6624 -170.4176 8.2978 11.8845 0.0687

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