GENERAL INFO

Title: 000000765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 5
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: -1037.45327157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2414 2.1352 -4.5616 14.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9291 -109.6799 -112.6468 -14.1185 -2.6054 -12.2864

JOB |

Energies

Energy Value Units
SCF Done: -1037.45321613 Eh
Zero-point correction 0.246388 Eh
Thermal correction to Energy 0.264834 Eh
Thermal correction to Enthalpy 0.265778 Eh
Thermal correction to Gibbs Free Energy 0.199717 Eh
Sum of electronic and zero-point Energies -1037.206828 Eh
Sum of electronic and thermal Energies -1037.188382 Eh
Sum of electronic and thermal Enthalpies -1037.187438 Eh
Sum of electronic and thermal Free Energies -1037.253499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1464 2.8117 -4.4688 14.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1628 -105.7236 -116.2617 -14.4757 -3.6076 -10.5377

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