GENERAL INFO

Title: 000147300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 7 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: -1460.01722138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3039 2.9416 -2.4360 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0212 -135.4524 -136.7115 9.2107 2.9124 -1.5275

JOB |

Energies

Energy Value Units
SCF Done: -1460.01716622 Eh
Zero-point correction 0.248249 Eh
Thermal correction to Energy 0.270784 Eh
Thermal correction to Enthalpy 0.271729 Eh
Thermal correction to Gibbs Free Energy 0.196575 Eh
Sum of electronic and zero-point Energies -1459.768917 Eh
Sum of electronic and thermal Energies -1459.746382 Eh
Sum of electronic and thermal Enthalpies -1459.745438 Eh
Sum of electronic and thermal Free Energies -1459.820591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4419 3.9234 2.7550 6.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7319 -138.9648 -135.9179 -10.1808 2.9468 1.0267

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