GENERAL INFO

Title: 000133365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1877.22964955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4788 -9.8155 0.6668 9.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6756 -204.5121 -175.3655 23.6533 10.3208 2.9798

JOB |

Energies

Energy Value Units
SCF Done: -1877.22960167 Eh
Zero-point correction 0.330687 Eh
Thermal correction to Energy 0.358728 Eh
Thermal correction to Enthalpy 0.359672 Eh
Thermal correction to Gibbs Free Energy 0.268872 Eh
Sum of electronic and zero-point Energies -1876.898914 Eh
Sum of electronic and thermal Energies -1876.870874 Eh
Sum of electronic and thermal Enthalpies -1876.869930 Eh
Sum of electronic and thermal Free Energies -1876.960730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8262 -7.9390 0.2194 9.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8457 -179.7513 -173.0130 -1.9355 5.3020 -8.1878

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