GENERAL INFO

Title: 000173282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -720.432682851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4161 -1.0548 2.3367 5.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5208 -89.8784 -85.0892 -8.0750 -3.1260 -0.3419

JOB |

Energies

Energy Value Units
SCF Done: -720.432687385 Eh
Zero-point correction 0.181189 Eh
Thermal correction to Energy 0.194927 Eh
Thermal correction to Enthalpy 0.195871 Eh
Thermal correction to Gibbs Free Energy 0.138503 Eh
Sum of electronic and zero-point Energies -720.251499 Eh
Sum of electronic and thermal Energies -720.237760 Eh
Sum of electronic and thermal Enthalpies -720.236816 Eh
Sum of electronic and thermal Free Energies -720.294184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4234 0.9412 2.3715 5.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9301 -89.9984 -85.1707 -8.0411 2.8175 0.2218

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