GENERAL INFO

Title: 000010949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 5
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: -429.873512341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8526 0.0273 -0.0615 1.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3396 -39.9740 -55.2258 -0.1521 0.1114 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -429.873513916 Eh
Zero-point correction 0.124262 Eh
Thermal correction to Energy 0.132835 Eh
Thermal correction to Enthalpy 0.133779 Eh
Thermal correction to Gibbs Free Energy 0.090409 Eh
Sum of electronic and zero-point Energies -429.749252 Eh
Sum of electronic and thermal Energies -429.740679 Eh
Sum of electronic and thermal Enthalpies -429.739735 Eh
Sum of electronic and thermal Free Energies -429.783104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8511 0.0812 0.0577 1.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3421 -39.9881 -55.2248 0.3343 0.1222 -0.0058

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