GENERAL INFO

Title: 000293322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190646
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: -504.989589576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6551 -4.2203 -0.0010 4.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5160 -55.2344 -60.2738 -0.4959 0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -504.989588836 Eh
Zero-point correction 0.128279 Eh
Thermal correction to Energy 0.137930 Eh
Thermal correction to Enthalpy 0.138874 Eh
Thermal correction to Gibbs Free Energy 0.093264 Eh
Sum of electronic and zero-point Energies -504.861310 Eh
Sum of electronic and thermal Energies -504.851659 Eh
Sum of electronic and thermal Enthalpies -504.850715 Eh
Sum of electronic and thermal Free Energies -504.896324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6892 -4.2148 -0.0009 4.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4375 -55.7963 -60.2738 -0.3303 0.0008 -0.0019

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