GENERAL INFO

Title: 000065388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -603.578128692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0954 2.7019 -2.5759 7.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5465 -57.5440 -67.8995 9.7245 -2.3250 -3.9792

JOB |

Energies

Energy Value Units
SCF Done: -603.578124457 Eh
Zero-point correction 0.184861 Eh
Thermal correction to Energy 0.195787 Eh
Thermal correction to Enthalpy 0.196731 Eh
Thermal correction to Gibbs Free Energy 0.147994 Eh
Sum of electronic and zero-point Energies -603.393263 Eh
Sum of electronic and thermal Energies -603.382337 Eh
Sum of electronic and thermal Enthalpies -603.381393 Eh
Sum of electronic and thermal Free Energies -603.430130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1969 3.9769 0.9158 7.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8286 -54.8853 -69.4509 -11.5691 2.6811 0.1225

Report data Creative Commons License
This HTML file Creative Commons License