GENERAL INFO

Title: 000152690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 10 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: -2274.70197095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0400 -5.5535 -0.5547 5.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2540 -163.3302 -197.7647 -2.6751 -34.8004 -1.4696

JOB |

Energies

Energy Value Units
SCF Done: -2274.70194325 Eh
Zero-point correction 0.313141 Eh
Thermal correction to Energy 0.343453 Eh
Thermal correction to Enthalpy 0.344397 Eh
Thermal correction to Gibbs Free Energy 0.248684 Eh
Sum of electronic and zero-point Energies -2274.388802 Eh
Sum of electronic and thermal Energies -2274.358490 Eh
Sum of electronic and thermal Enthalpies -2274.357546 Eh
Sum of electronic and thermal Free Energies -2274.453259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2315 -5.4973 -0.3301 5.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6036 -161.7876 -197.5596 -5.8770 -34.6188 -3.8752

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