GENERAL INFO

Title: 000253189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N6O3
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: -710.678398926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7752 2.7167 0.4955 6.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4611 -52.3926 -78.6217 -16.0783 -1.4015 -3.6855

JOB |

Energies

Energy Value Units
SCF Done: -710.678370967 Eh
Zero-point correction 0.154623 Eh
Thermal correction to Energy 0.167240 Eh
Thermal correction to Enthalpy 0.168184 Eh
Thermal correction to Gibbs Free Energy 0.115295 Eh
Sum of electronic and zero-point Energies -710.523748 Eh
Sum of electronic and thermal Energies -710.511131 Eh
Sum of electronic and thermal Enthalpies -710.510187 Eh
Sum of electronic and thermal Free Energies -710.563076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8796 5.7170 -0.0001 6.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3057 -77.6605 -78.5725 21.6335 -0.0097 0.0008

Report data Creative Commons License
This HTML file Creative Commons License