GENERAL INFO

Title: 000141280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3
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: -360.832783339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1608 -2.0440 0.9236 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4050 -48.7378 -48.9839 4.2034 -1.0812 -0.5235

JOB |

Energies

Energy Value Units
SCF Done: -360.832785827 Eh
Zero-point correction 0.160485 Eh
Thermal correction to Energy 0.170288 Eh
Thermal correction to Enthalpy 0.171232 Eh
Thermal correction to Gibbs Free Energy 0.124197 Eh
Sum of electronic and zero-point Energies -360.672301 Eh
Sum of electronic and thermal Energies -360.662498 Eh
Sum of electronic and thermal Enthalpies -360.661554 Eh
Sum of electronic and thermal Free Energies -360.708588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1415 2.1228 0.7792 3.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1110 -48.8450 -49.0058 4.8381 0.8246 0.5680

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