GENERAL INFO

Title: 000060640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 7 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: -1912.05282365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1730 0.3394 4.5539 6.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8375 -168.2929 -150.7827 3.8911 -18.8994 6.2003

JOB |

Energies

Energy Value Units
SCF Done: -1912.05278778 Eh
Zero-point correction 0.242346 Eh
Thermal correction to Energy 0.268387 Eh
Thermal correction to Enthalpy 0.269331 Eh
Thermal correction to Gibbs Free Energy 0.181806 Eh
Sum of electronic and zero-point Energies -1911.810442 Eh
Sum of electronic and thermal Energies -1911.784401 Eh
Sum of electronic and thermal Enthalpies -1911.783457 Eh
Sum of electronic and thermal Free Energies -1911.870982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1790 -2.1813 4.8379 6.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0498 -158.7471 -154.2208 18.4704 17.2756 0.6024

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