GENERAL INFO

Title: 000070265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 O 1
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: -410.433008087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7331 -2.3160 0.0045 6.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5064 -50.2848 -47.1900 9.6970 -0.0092 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -410.432996806 Eh
Zero-point correction 0.084183 Eh
Thermal correction to Energy 0.090710 Eh
Thermal correction to Enthalpy 0.091654 Eh
Thermal correction to Gibbs Free Energy 0.053514 Eh
Sum of electronic and zero-point Energies -410.348814 Eh
Sum of electronic and thermal Energies -410.342287 Eh
Sum of electronic and thermal Enthalpies -410.341342 Eh
Sum of electronic and thermal Free Energies -410.379483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6537 2.5035 -0.0045 6.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4488 -50.8670 -47.1899 -9.3011 0.0102 0.0082

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