GENERAL INFO

Title: 000143196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -395.614395847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5016 -1.4815 -0.0002 3.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7769 -42.1986 -47.5054 7.9158 -0.0063 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -395.614396144 Eh
Zero-point correction 0.117388 Eh
Thermal correction to Energy 0.125276 Eh
Thermal correction to Enthalpy 0.126221 Eh
Thermal correction to Gibbs Free Energy 0.085245 Eh
Sum of electronic and zero-point Energies -395.497008 Eh
Sum of electronic and thermal Energies -395.489120 Eh
Sum of electronic and thermal Enthalpies -395.488176 Eh
Sum of electronic and thermal Free Energies -395.529152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5118 1.4571 0.0002 3.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9991 -42.5397 -47.5054 7.6419 0.0028 0.0004

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