GENERAL INFO

Title: 000179423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -643.019101906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0136 -1.0981 1.5374 6.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8893 -64.9684 -68.7871 0.3522 13.1071 -0.7163

JOB |

Energies

Energy Value Units
SCF Done: -643.019072626 Eh
Zero-point correction 0.145712 Eh
Thermal correction to Energy 0.157584 Eh
Thermal correction to Enthalpy 0.158529 Eh
Thermal correction to Gibbs Free Energy 0.106053 Eh
Sum of electronic and zero-point Energies -642.873361 Eh
Sum of electronic and thermal Energies -642.861488 Eh
Sum of electronic and thermal Enthalpies -642.860544 Eh
Sum of electronic and thermal Free Energies -642.913019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1028 1.2147 1.0079 6.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7193 -64.3169 -70.2888 -7.1938 -11.4973 -2.2374

Report data Creative Commons License
This HTML file Creative Commons License