GENERAL INFO

Title: 000194013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115658
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: -430.962077148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6541 1.1725 -1.2280 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5528 -58.4178 -55.2804 -10.9840 -3.3033 1.2475

JOB |

Energies

Energy Value Units
SCF Done: -430.962052373 Eh
Zero-point correction 0.145560 Eh
Thermal correction to Energy 0.154778 Eh
Thermal correction to Enthalpy 0.155722 Eh
Thermal correction to Gibbs Free Energy 0.109798 Eh
Sum of electronic and zero-point Energies -430.816492 Eh
Sum of electronic and thermal Energies -430.807274 Eh
Sum of electronic and thermal Enthalpies -430.806330 Eh
Sum of electronic and thermal Free Energies -430.852254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6191 -1.6960 0.2253 1.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6929 -58.7231 -55.9673 6.3438 8.6145 -1.7622

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