GENERAL INFO

Title: 000087870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 4
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: -682.336188904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.0126 3.2254 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4185 -97.8607 -76.6759 -9.5977 -0.0047 0.2572

JOB |

Energies

Energy Value Units
SCF Done: -682.336175619 Eh
Zero-point correction 0.172301 Eh
Thermal correction to Energy 0.186213 Eh
Thermal correction to Enthalpy 0.187157 Eh
Thermal correction to Gibbs Free Energy 0.131300 Eh
Sum of electronic and zero-point Energies -682.163875 Eh
Sum of electronic and thermal Energies -682.149962 Eh
Sum of electronic and thermal Enthalpies -682.149018 Eh
Sum of electronic and thermal Free Energies -682.204876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 -0.0270 3.2251 3.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6328 -96.6490 -76.3402 11.7692 -0.0535 -0.1136

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