GENERAL INFO

Title: 000129043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -813.032988082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0874 -2.4696 -2.1511 3.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4071 -74.2494 -75.5502 -5.1901 -9.9810 0.6105

JOB |

Energies

Energy Value Units
SCF Done: -813.032982282 Eh
Zero-point correction 0.202420 Eh
Thermal correction to Energy 0.219933 Eh
Thermal correction to Enthalpy 0.220877 Eh
Thermal correction to Gibbs Free Energy 0.155021 Eh
Sum of electronic and zero-point Energies -812.830562 Eh
Sum of electronic and thermal Energies -812.813050 Eh
Sum of electronic and thermal Enthalpies -812.812105 Eh
Sum of electronic and thermal Free Energies -812.877961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1654 1.9647 -2.4825 3.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8040 -75.5687 -74.6050 5.9571 -8.3210 -0.1401

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