GENERAL INFO

Title: 000081349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -362.033895921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4626 -1.3431 0.1641 1.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7256 -47.8479 -52.1899 4.9274 -2.5983 0.0372

JOB |

Energies

Energy Value Units
SCF Done: -362.033881835 Eh
Zero-point correction 0.186597 Eh
Thermal correction to Energy 0.195060 Eh
Thermal correction to Enthalpy 0.196004 Eh
Thermal correction to Gibbs Free Energy 0.154392 Eh
Sum of electronic and zero-point Energies -361.847285 Eh
Sum of electronic and thermal Energies -361.838822 Eh
Sum of electronic and thermal Enthalpies -361.837878 Eh
Sum of electronic and thermal Free Energies -361.879489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4356 -1.3522 -0.1638 1.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4102 -48.0583 -52.3646 -4.9736 -2.3842 -0.3279

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