GENERAL INFO

Title: 000218433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O5
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: -772.266110432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9841 3.9947 -0.1696 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9552 -87.1665 -80.9390 -16.6981 0.4685 -0.5880

JOB |

Energies

Energy Value Units
SCF Done: -772.266097073 Eh
Zero-point correction 0.142323 Eh
Thermal correction to Energy 0.156008 Eh
Thermal correction to Enthalpy 0.156952 Eh
Thermal correction to Gibbs Free Energy 0.100871 Eh
Sum of electronic and zero-point Energies -772.123774 Eh
Sum of electronic and thermal Energies -772.110089 Eh
Sum of electronic and thermal Enthalpies -772.109145 Eh
Sum of electronic and thermal Free Energies -772.165226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0802 3.9486 -0.0660 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4924 -88.4812 -81.0214 15.7245 -0.4749 0.9452

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