GENERAL INFO

Title: 000013419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 3
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: -623.167564486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8238 2.9710 0.0003 4.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7113 -77.6273 -68.5724 0.7069 0.0004 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -623.167560898 Eh
Zero-point correction 0.157232 Eh
Thermal correction to Energy 0.169572 Eh
Thermal correction to Enthalpy 0.170516 Eh
Thermal correction to Gibbs Free Energy 0.118557 Eh
Sum of electronic and zero-point Energies -623.010329 Eh
Sum of electronic and thermal Energies -622.997989 Eh
Sum of electronic and thermal Enthalpies -622.997045 Eh
Sum of electronic and thermal Free Energies -623.049004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7864 3.0062 0.0003 4.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9593 -77.9531 -68.5724 0.6303 0.0001 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License