GENERAL INFO

Title: 000227659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5
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: -469.101330703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0153 -2.1210 -0.4396 2.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0665 -53.6685 -59.9772 1.4280 -2.3535 -0.4153

JOB |

Energies

Energy Value Units
SCF Done: -469.101303770 Eh
Zero-point correction 0.153086 Eh
Thermal correction to Energy 0.162977 Eh
Thermal correction to Enthalpy 0.163921 Eh
Thermal correction to Gibbs Free Energy 0.118426 Eh
Sum of electronic and zero-point Energies -468.948218 Eh
Sum of electronic and thermal Energies -468.938327 Eh
Sum of electronic and thermal Enthalpies -468.937382 Eh
Sum of electronic and thermal Free Energies -468.982878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 2.1543 0.2177 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0656 -53.7930 -59.8598 -0.9743 2.4687 -1.1253

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