GENERAL INFO

Title: 000152550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 3
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: -699.343331200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2389 2.9242 -2.3593 4.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4433 -86.5964 -80.9555 27.8456 4.0362 -1.8613

JOB |

Energies

Energy Value Units
SCF Done: -699.343298665 Eh
Zero-point correction 0.172218 Eh
Thermal correction to Energy 0.184297 Eh
Thermal correction to Enthalpy 0.185241 Eh
Thermal correction to Gibbs Free Energy 0.132977 Eh
Sum of electronic and zero-point Energies -699.171081 Eh
Sum of electronic and thermal Energies -699.159002 Eh
Sum of electronic and thermal Enthalpies -699.158058 Eh
Sum of electronic and thermal Free Energies -699.210322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3294 -2.5724 2.6623 4.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2721 -89.0427 -81.1137 -27.5871 -1.0561 -0.9472

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