GENERAL INFO

Title: 000105825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 8 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: -1953.99863210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8653 2.5116 -1.0666 3.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6301 -157.6868 -166.2953 1.6650 17.9127 5.1949

JOB |

Energies

Energy Value Units
SCF Done: -1953.99862853 Eh
Zero-point correction 0.249556 Eh
Thermal correction to Energy 0.274364 Eh
Thermal correction to Enthalpy 0.275308 Eh
Thermal correction to Gibbs Free Energy 0.191509 Eh
Sum of electronic and zero-point Energies -1953.749072 Eh
Sum of electronic and thermal Energies -1953.724265 Eh
Sum of electronic and thermal Enthalpies -1953.723321 Eh
Sum of electronic and thermal Free Energies -1953.807120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9311 2.4864 0.9393 3.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3225 -157.3374 -165.4295 -1.6720 17.8689 -5.0720

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