GENERAL INFO

Title: 000164696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100449
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: -719.018496486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0561 6.0716 0.0092 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1520 -81.1105 -78.8545 4.9019 -0.0126 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -719.018509707 Eh
Zero-point correction 0.156134 Eh
Thermal correction to Energy 0.168033 Eh
Thermal correction to Enthalpy 0.168977 Eh
Thermal correction to Gibbs Free Energy 0.117815 Eh
Sum of electronic and zero-point Energies -718.862375 Eh
Sum of electronic and thermal Energies -718.850477 Eh
Sum of electronic and thermal Enthalpies -718.849533 Eh
Sum of electronic and thermal Free Energies -718.900695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2222 6.0128 -0.0078 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0001 -81.5401 -78.8548 -5.2645 -0.0095 0.0090

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