GENERAL INFO

Title: 000088356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56545
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: -719.104745139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -1.6514 1.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2758 -74.5304 -83.5772 9.8824 -0.0027 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -719.104772319 Eh
Zero-point correction 0.156459 Eh
Thermal correction to Energy 0.169824 Eh
Thermal correction to Enthalpy 0.170768 Eh
Thermal correction to Gibbs Free Energy 0.115289 Eh
Sum of electronic and zero-point Energies -718.948314 Eh
Sum of electronic and thermal Energies -718.934949 Eh
Sum of electronic and thermal Enthalpies -718.934005 Eh
Sum of electronic and thermal Free Energies -718.989483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 1.6512 1.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9018 -75.9043 -83.6143 -11.5716 -0.0026 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License