GENERAL INFO

Title: 000161826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 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: -828.543412815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 3.1662 -0.6271 3.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1574 -81.5731 -96.7864 -7.0402 -1.0379 1.2542

JOB |

Energies

Energy Value Units
SCF Done: -828.543405395 Eh
Zero-point correction 0.167959 Eh
Thermal correction to Energy 0.182680 Eh
Thermal correction to Enthalpy 0.183624 Eh
Thermal correction to Gibbs Free Energy 0.124912 Eh
Sum of electronic and zero-point Energies -828.375446 Eh
Sum of electronic and thermal Energies -828.360726 Eh
Sum of electronic and thermal Enthalpies -828.359782 Eh
Sum of electronic and thermal Free Energies -828.418493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 3.1660 -0.6208 3.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5635 -82.0249 -96.7314 -7.1535 -1.1173 1.1299

Report data Creative Commons License
This HTML file Creative Commons License