GENERAL INFO

Title: 000052801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 6
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: -485.063647187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0855 -2.9026 -0.1651 5.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0289 -53.4853 -58.0776 4.3571 0.5965 0.4968

JOB |

Energies

Energy Value Units
SCF Done: -485.063631420 Eh
Zero-point correction 0.141088 Eh
Thermal correction to Energy 0.151006 Eh
Thermal correction to Enthalpy 0.151951 Eh
Thermal correction to Gibbs Free Energy 0.106201 Eh
Sum of electronic and zero-point Energies -484.922544 Eh
Sum of electronic and thermal Energies -484.912625 Eh
Sum of electronic and thermal Enthalpies -484.911681 Eh
Sum of electronic and thermal Free Energies -484.957430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2250 -2.7006 0.0252 5.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1081 -54.2371 -58.1187 -4.1150 0.0348 -0.0136

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