GENERAL INFO

Title: 000026029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17210
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: -485.166545112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3431 0.0182 -0.0012 0.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6682 -45.3131 -62.4224 -0.0787 -0.0042 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -485.166535308 Eh
Zero-point correction 0.141683 Eh
Thermal correction to Energy 0.151511 Eh
Thermal correction to Enthalpy 0.152455 Eh
Thermal correction to Gibbs Free Energy 0.106722 Eh
Sum of electronic and zero-point Energies -485.024852 Eh
Sum of electronic and thermal Energies -485.015024 Eh
Sum of electronic and thermal Enthalpies -485.014080 Eh
Sum of electronic and thermal Free Energies -485.059813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3433 0.0122 0.0012 0.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7026 -45.3108 -62.4222 0.0951 -0.0040 -0.0007

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