GENERAL INFO

Title: 000284755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N5O
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: -504.929502514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8053 5.9554 -1.0680 6.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7766 -65.9307 -57.9106 6.2534 -1.0527 2.0280

JOB |

Energies

Energy Value Units
SCF Done: -504.929508786 Eh
Zero-point correction 0.125066 Eh
Thermal correction to Energy 0.134394 Eh
Thermal correction to Enthalpy 0.135338 Eh
Thermal correction to Gibbs Free Energy 0.089098 Eh
Sum of electronic and zero-point Energies -504.804443 Eh
Sum of electronic and thermal Energies -504.795115 Eh
Sum of electronic and thermal Enthalpies -504.794170 Eh
Sum of electronic and thermal Free Energies -504.840411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7144 -6.0767 0.0299 6.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5201 -66.6228 -57.4557 5.8344 -0.1870 -0.0523

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