GENERAL INFO

Title: 000030119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -471.496492570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2600 0.6290 -0.1619 1.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2793 -48.7182 -65.8405 -9.4862 0.2459 -3.3424

JOB |

Energies

Energy Value Units
SCF Done: -471.496510038 Eh
Zero-point correction 0.194642 Eh
Thermal correction to Energy 0.206734 Eh
Thermal correction to Enthalpy 0.207678 Eh
Thermal correction to Gibbs Free Energy 0.156740 Eh
Sum of electronic and zero-point Energies -471.301868 Eh
Sum of electronic and thermal Energies -471.289776 Eh
Sum of electronic and thermal Enthalpies -471.288832 Eh
Sum of electronic and thermal Free Energies -471.339771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2525 -0.6599 -0.0760 1.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6958 -48.1155 -66.0224 -9.5671 0.8388 2.2235

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