GENERAL INFO

Title: 000285136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O2
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: -603.290547262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5313 5.5285 -1.7779 6.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8951 -71.4870 -72.0079 14.1283 -1.5479 -3.7875

JOB |

Energies

Energy Value Units
SCF Done: -603.290563165 Eh
Zero-point correction 0.169153 Eh
Thermal correction to Energy 0.181455 Eh
Thermal correction to Enthalpy 0.182399 Eh
Thermal correction to Gibbs Free Energy 0.129224 Eh
Sum of electronic and zero-point Energies -603.121410 Eh
Sum of electronic and thermal Energies -603.109108 Eh
Sum of electronic and thermal Enthalpies -603.108164 Eh
Sum of electronic and thermal Free Energies -603.161339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8739 5.4337 1.5339 6.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3360 -66.5367 -75.8557 12.5269 6.3486 -1.6865

Report data Creative Commons License
This HTML file Creative Commons License