GENERAL INFO

Title: 000194761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -605.968541973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4865 0.9361 -0.1865 1.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1443 -72.3197 -61.4671 -1.0945 9.2091 6.0672

JOB |

Energies

Energy Value Units
SCF Done: -605.968569452 Eh
Zero-point correction 0.148117 Eh
Thermal correction to Energy 0.159357 Eh
Thermal correction to Enthalpy 0.160301 Eh
Thermal correction to Gibbs Free Energy 0.110298 Eh
Sum of electronic and zero-point Energies -605.820452 Eh
Sum of electronic and thermal Energies -605.809212 Eh
Sum of electronic and thermal Enthalpies -605.808268 Eh
Sum of electronic and thermal Free Energies -605.858272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4732 -0.1893 -0.9421 1.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6908 -59.0185 -75.1422 8.0762 -4.3357 0.4990

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