GENERAL INFO

Title: 000189924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 5 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: -1474.74603821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7034 -6.3102 -2.2032 8.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8756 -118.3406 -134.0876 9.4628 13.0148 5.0765

JOB |

Energies

Energy Value Units
SCF Done: -1474.74599237 Eh
Zero-point correction 0.277905 Eh
Thermal correction to Energy 0.298655 Eh
Thermal correction to Enthalpy 0.299599 Eh
Thermal correction to Gibbs Free Energy 0.229217 Eh
Sum of electronic and zero-point Energies -1474.468087 Eh
Sum of electronic and thermal Energies -1474.447337 Eh
Sum of electronic and thermal Enthalpies -1474.446393 Eh
Sum of electronic and thermal Free Energies -1474.516775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2363 6.6562 2.1338 8.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9879 -115.6262 -133.9881 -5.6718 -11.6208 5.8297

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