GENERAL INFO

Title: 000090652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 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: -849.386613755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2161 0.7634 0.1904 0.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0209 -103.5862 -95.5596 -23.0067 -3.5178 -2.7515

JOB |

Energies

Energy Value Units
SCF Done: -849.386578391 Eh
Zero-point correction 0.175921 Eh
Thermal correction to Energy 0.190794 Eh
Thermal correction to Enthalpy 0.191738 Eh
Thermal correction to Gibbs Free Energy 0.133084 Eh
Sum of electronic and zero-point Energies -849.210658 Eh
Sum of electronic and thermal Energies -849.195784 Eh
Sum of electronic and thermal Enthalpies -849.194840 Eh
Sum of electronic and thermal Free Energies -849.253494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4128 0.7008 -0.0665 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9336 -91.0825 -94.9045 25.1869 -0.7323 0.2052

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