GENERAL INFO

Title: 000068368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -907.003027260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0740 2.3338 0.5433 6.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8259 -110.1840 -110.7696 14.0806 4.4143 -5.6734

JOB |

Energies

Energy Value Units
SCF Done: -907.003014217 Eh
Zero-point correction 0.225777 Eh
Thermal correction to Energy 0.241622 Eh
Thermal correction to Enthalpy 0.242566 Eh
Thermal correction to Gibbs Free Energy 0.180707 Eh
Sum of electronic and zero-point Energies -906.777237 Eh
Sum of electronic and thermal Energies -906.761392 Eh
Sum of electronic and thermal Enthalpies -906.760448 Eh
Sum of electronic and thermal Free Energies -906.822307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1334 2.2202 0.2934 6.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0579 -111.4025 -110.4258 13.4511 3.3014 -6.1187

Report data Creative Commons License
This HTML file Creative Commons License