GENERAL INFO

Title: 000107959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -890.012620785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9015 -2.4303 -1.0380 5.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3465 -95.7395 -105.8115 2.6646 2.6177 5.6440

JOB |

Energies

Energy Value Units
SCF Done: -890.012641842 Eh
Zero-point correction 0.226892 Eh
Thermal correction to Energy 0.243489 Eh
Thermal correction to Enthalpy 0.244433 Eh
Thermal correction to Gibbs Free Energy 0.180982 Eh
Sum of electronic and zero-point Energies -889.785750 Eh
Sum of electronic and thermal Energies -889.769153 Eh
Sum of electronic and thermal Enthalpies -889.768209 Eh
Sum of electronic and thermal Free Energies -889.831660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9409 -2.3596 1.0138 5.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4444 -95.8543 -105.7865 -2.6756 2.4855 -5.6557

Report data Creative Commons License
This HTML file Creative Commons License