GENERAL INFO

Title: 000129674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 O 2
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: -773.989939413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1890 -4.0947 -1.2001 4.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9737 -96.4491 -95.6674 -10.4066 -0.9261 -0.4102

JOB |

Energies

Energy Value Units
SCF Done: -773.989955122 Eh
Zero-point correction 0.229206 Eh
Thermal correction to Energy 0.244230 Eh
Thermal correction to Enthalpy 0.245174 Eh
Thermal correction to Gibbs Free Energy 0.185490 Eh
Sum of electronic and zero-point Energies -773.760749 Eh
Sum of electronic and thermal Energies -773.745725 Eh
Sum of electronic and thermal Enthalpies -773.744781 Eh
Sum of electronic and thermal Free Energies -773.804465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0470 3.5905 -2.4325 4.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5160 -96.0280 -95.7935 -9.2182 4.0399 0.3351

Report data Creative Commons License
This HTML file Creative Commons License