GENERAL INFO

Title: 000096534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 5
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: -794.153598603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5914 5.6056 0.1126 5.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3806 -71.3458 -88.9156 11.0951 0.9519 2.3094

JOB |

Energies

Energy Value Units
SCF Done: -794.153598746 Eh
Zero-point correction 0.158773 Eh
Thermal correction to Energy 0.173302 Eh
Thermal correction to Enthalpy 0.174246 Eh
Thermal correction to Gibbs Free Energy 0.116142 Eh
Sum of electronic and zero-point Energies -793.994826 Eh
Sum of electronic and thermal Energies -793.980296 Eh
Sum of electronic and thermal Enthalpies -793.979352 Eh
Sum of electronic and thermal Free Energies -794.037456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5066 5.6289 -0.1155 5.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7502 -71.1123 -88.9072 -10.3841 0.6121 -2.4727

Report data Creative Commons License
This HTML file Creative Commons License