GENERAL INFO

Title: 000198348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -431.013198878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 1.0731 -1.2594 1.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9882 -48.7025 -56.3166 -9.7877 8.6206 -0.9178

JOB |

Energies

Energy Value Units
SCF Done: -431.013204538 Eh
Zero-point correction 0.146701 Eh
Thermal correction to Energy 0.156301 Eh
Thermal correction to Enthalpy 0.157245 Eh
Thermal correction to Gibbs Free Energy 0.111389 Eh
Sum of electronic and zero-point Energies -430.866503 Eh
Sum of electronic and thermal Energies -430.856904 Eh
Sum of electronic and thermal Enthalpies -430.855960 Eh
Sum of electronic and thermal Free Energies -430.901816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0703 1.3519 0.9325 1.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9317 -48.6769 -56.6017 11.4751 5.6409 -1.2892

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