GENERAL INFO

Title: 000015947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 3 O 1
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: -396.798537700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3698 0.0000 1.4086 5.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1915 -37.4100 -51.0623 0.0002 -0.5554 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -396.798535466 Eh
Zero-point correction 0.141081 Eh
Thermal correction to Energy 0.149140 Eh
Thermal correction to Enthalpy 0.150084 Eh
Thermal correction to Gibbs Free Energy 0.108700 Eh
Sum of electronic and zero-point Energies -396.657454 Eh
Sum of electronic and thermal Energies -396.649396 Eh
Sum of electronic and thermal Enthalpies -396.648452 Eh
Sum of electronic and thermal Free Energies -396.689836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4064 0.0000 1.2610 5.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0654 -37.4100 -51.1096 0.0000 -0.6133 0.0002

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