GENERAL INFO

Title: 000013863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9711
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: -429.878021488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0457 2.0014 0.1213 2.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7738 -35.1110 -58.2269 0.1517 0.9034 1.3650

JOB |

Energies

Energy Value Units
SCF Done: -429.878014460 Eh
Zero-point correction 0.125168 Eh
Thermal correction to Energy 0.133678 Eh
Thermal correction to Enthalpy 0.134622 Eh
Thermal correction to Gibbs Free Energy 0.092863 Eh
Sum of electronic and zero-point Energies -429.752846 Eh
Sum of electronic and thermal Energies -429.744337 Eh
Sum of electronic and thermal Enthalpies -429.743393 Eh
Sum of electronic and thermal Free Energies -429.785151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -2.0056 0.0072 2.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7363 -35.2839 -58.3507 0.0057 -0.1796 -0.0309

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