GENERAL INFO

Title: 000223690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131612
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: -603.350111774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5633 1.6310 0.4887 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6994 -69.6778 -74.4335 -7.9183 4.8234 -3.3726

JOB |

Energies

Energy Value Units
SCF Done: -603.350108642 Eh
Zero-point correction 0.172288 Eh
Thermal correction to Energy 0.184648 Eh
Thermal correction to Enthalpy 0.185592 Eh
Thermal correction to Gibbs Free Energy 0.132826 Eh
Sum of electronic and zero-point Energies -603.177820 Eh
Sum of electronic and thermal Energies -603.165461 Eh
Sum of electronic and thermal Enthalpies -603.164517 Eh
Sum of electronic and thermal Free Energies -603.217283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4387 -1.7038 -0.3480 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4029 -70.8541 -73.2263 6.8131 -6.2795 -3.6308

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