GENERAL INFO

Title: 000267778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.464331805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5747 -5.5327 0.5841 6.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8048 -80.5677 -85.9151 -10.7370 -7.4569 -1.6107

JOB |

Energies

Energy Value Units
SCF Done: -700.464247104 Eh
Zero-point correction 0.193386 Eh
Thermal correction to Energy 0.206074 Eh
Thermal correction to Enthalpy 0.207018 Eh
Thermal correction to Gibbs Free Energy 0.153414 Eh
Sum of electronic and zero-point Energies -700.270862 Eh
Sum of electronic and thermal Energies -700.258174 Eh
Sum of electronic and thermal Enthalpies -700.257229 Eh
Sum of electronic and thermal Free Energies -700.310833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2333 -5.5443 1.5931 6.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2472 -82.6271 -84.6446 -11.8707 -6.3469 -0.6074

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