GENERAL INFO

Title: 000062163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44494
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: -395.508059337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6481 -3.0469 -0.4270 3.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4969 -45.5783 -45.2589 9.5051 1.8929 -0.4896

JOB |

Energies

Energy Value Units
SCF Done: -395.508062151 Eh
Zero-point correction 0.113523 Eh
Thermal correction to Energy 0.122619 Eh
Thermal correction to Enthalpy 0.123563 Eh
Thermal correction to Gibbs Free Energy 0.078648 Eh
Sum of electronic and zero-point Energies -395.394540 Eh
Sum of electronic and thermal Energies -395.385443 Eh
Sum of electronic and thermal Enthalpies -395.384499 Eh
Sum of electronic and thermal Free Energies -395.429414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7405 3.0254 -0.0015 3.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4080 -46.6749 -45.1140 -9.9323 -0.0039 -0.0023

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