GENERAL INFO

Title: 000100010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -905.986619911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6204 2.3289 2.7472 3.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7736 -117.2377 -97.6150 -3.4820 4.6129 1.1509

JOB |

Energies

Energy Value Units
SCF Done: -905.986641038 Eh
Zero-point correction 0.218023 Eh
Thermal correction to Energy 0.234143 Eh
Thermal correction to Enthalpy 0.235087 Eh
Thermal correction to Gibbs Free Energy 0.173927 Eh
Sum of electronic and zero-point Energies -905.768618 Eh
Sum of electronic and thermal Energies -905.752498 Eh
Sum of electronic and thermal Enthalpies -905.751554 Eh
Sum of electronic and thermal Free Energies -905.812714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0470 2.4173 2.3578 3.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2355 -116.2061 -100.1742 5.4707 1.6026 5.0926

Report data Creative Commons License
This HTML file Creative Commons License