GENERAL INFO

Title: 000096363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -719.122046755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 1.4721 0.0246 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6330 -75.5737 -79.1202 0.0848 20.0659 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -719.122046474 Eh
Zero-point correction 0.153218 Eh
Thermal correction to Energy 0.168408 Eh
Thermal correction to Enthalpy 0.169352 Eh
Thermal correction to Gibbs Free Energy 0.104740 Eh
Sum of electronic and zero-point Energies -718.968829 Eh
Sum of electronic and thermal Energies -718.953639 Eh
Sum of electronic and thermal Enthalpies -718.952695 Eh
Sum of electronic and thermal Free Energies -719.017307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 1.4722 -0.0214 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8598 -75.6513 -78.8932 -0.1075 19.6446 0.0301

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