GENERAL INFO

Title: 000169741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -890.994439883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7236 -0.1950 -0.1858 10.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5269 -102.3566 -111.5879 -10.6301 1.7355 -0.5416

JOB |

Energies

Energy Value Units
SCF Done: -890.994450051 Eh
Zero-point correction 0.236044 Eh
Thermal correction to Energy 0.253425 Eh
Thermal correction to Enthalpy 0.254370 Eh
Thermal correction to Gibbs Free Energy 0.189404 Eh
Sum of electronic and zero-point Energies -890.758406 Eh
Sum of electronic and thermal Energies -890.741025 Eh
Sum of electronic and thermal Enthalpies -890.740080 Eh
Sum of electronic and thermal Free Energies -890.805046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6579 0.9795 0.7304 10.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9633 -108.2634 -103.1695 4.0538 9.1218 5.4890

Report data Creative Commons License
This HTML file Creative Commons License