GENERAL INFO

Title: 000047552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -700.426737124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5135 2.2572 -0.3306 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9064 -85.4470 -82.8968 -6.3394 0.2969 -1.2886

JOB |

Energies

Energy Value Units
SCF Done: -700.426756859 Eh
Zero-point correction 0.192786 Eh
Thermal correction to Energy 0.205613 Eh
Thermal correction to Enthalpy 0.206557 Eh
Thermal correction to Gibbs Free Energy 0.152222 Eh
Sum of electronic and zero-point Energies -700.233971 Eh
Sum of electronic and thermal Energies -700.221144 Eh
Sum of electronic and thermal Enthalpies -700.220199 Eh
Sum of electronic and thermal Free Energies -700.274535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7592 1.4816 1.4848 2.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1607 -86.0922 -79.6003 4.8864 1.9777 0.1946

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