GENERAL INFO

Title: 000100394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -772.097402250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0739 -1.8895 -1.5907 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6575 -81.9458 -77.2814 -19.2383 5.5171 -1.0269

JOB |

Energies

Energy Value Units
SCF Done: -772.097413252 Eh
Zero-point correction 0.141317 Eh
Thermal correction to Energy 0.154839 Eh
Thermal correction to Enthalpy 0.155783 Eh
Thermal correction to Gibbs Free Energy 0.100078 Eh
Sum of electronic and zero-point Energies -771.956096 Eh
Sum of electronic and thermal Energies -771.942574 Eh
Sum of electronic and thermal Enthalpies -771.941630 Eh
Sum of electronic and thermal Free Energies -771.997335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0140 2.0674 1.4802 3.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0010 -84.2270 -77.8083 19.3508 -5.6759 -0.0801

Report data Creative Commons License
This HTML file Creative Commons License