GENERAL INFO

Title: 000000804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -982.150829383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7571 5.3609 2.2991 12.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8818 -113.0867 -102.4455 -25.0770 -0.8238 -8.4004

JOB |

Energies

Energy Value Units
SCF Done: -982.150754770 Eh
Zero-point correction 0.230325 Eh
Thermal correction to Energy 0.246116 Eh
Thermal correction to Enthalpy 0.247060 Eh
Thermal correction to Gibbs Free Energy 0.187299 Eh
Sum of electronic and zero-point Energies -981.920430 Eh
Sum of electronic and thermal Energies -981.904639 Eh
Sum of electronic and thermal Enthalpies -981.903695 Eh
Sum of electronic and thermal Free Energies -981.963456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0124 -3.2011 4.2660 12.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6193 -103.4071 -105.8721 -19.7289 10.1496 11.0277

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