GENERAL INFO

Title: 000148519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80164
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: -720.279785795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8480 8.3013 -0.1339 8.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4677 -82.0415 -80.2883 -2.2396 -0.6688 1.8113

JOB |

Energies

Energy Value Units
SCF Done: -720.279781602 Eh
Zero-point correction 0.179876 Eh
Thermal correction to Energy 0.193311 Eh
Thermal correction to Enthalpy 0.194256 Eh
Thermal correction to Gibbs Free Energy 0.138959 Eh
Sum of electronic and zero-point Energies -720.099906 Eh
Sum of electronic and thermal Energies -720.086470 Eh
Sum of electronic and thermal Enthalpies -720.085526 Eh
Sum of electronic and thermal Free Energies -720.140822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7468 8.3313 0.2914 8.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8145 -82.0337 -80.1648 -2.8976 -0.7674 1.9691

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