GENERAL INFO

Title: 000154654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -644.179465045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9178 -1.7396 -2.3232 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0883 -82.2850 -66.3257 -4.1654 8.6026 3.1052

JOB |

Energies

Energy Value Units
SCF Done: -644.179461995 Eh
Zero-point correction 0.164409 Eh
Thermal correction to Energy 0.178188 Eh
Thermal correction to Enthalpy 0.179133 Eh
Thermal correction to Gibbs Free Energy 0.120868 Eh
Sum of electronic and zero-point Energies -644.015053 Eh
Sum of electronic and thermal Energies -644.001274 Eh
Sum of electronic and thermal Enthalpies -644.000329 Eh
Sum of electronic and thermal Free Energies -644.058594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9263 -1.8026 2.2638 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6940 -82.1322 -66.4048 4.0002 8.9294 -3.2463

Report data Creative Commons License
This HTML file Creative Commons License