GENERAL INFO

Title: 000231494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13N3O
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: -437.245502857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2735 4.3329 -0.5164 4.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3298 -56.6433 -55.1658 -4.4731 3.9858 2.1519

JOB |

Energies

Energy Value Units
SCF Done: -437.245490595 Eh
Zero-point correction 0.189937 Eh
Thermal correction to Energy 0.200831 Eh
Thermal correction to Enthalpy 0.201775 Eh
Thermal correction to Gibbs Free Energy 0.153935 Eh
Sum of electronic and zero-point Energies -437.055553 Eh
Sum of electronic and thermal Energies -437.044660 Eh
Sum of electronic and thermal Enthalpies -437.043716 Eh
Sum of electronic and thermal Free Energies -437.091556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2668 4.3547 -0.3077 4.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5399 -57.0979 -54.7353 -4.6697 3.9202 1.9496

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