GENERAL INFO

Title: 000152917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -394.430624487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2061 -1.0400 -0.0060 1.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8890 -38.7600 -48.9881 -16.0694 0.0138 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -394.430613859 Eh
Zero-point correction 0.096487 Eh
Thermal correction to Energy 0.103296 Eh
Thermal correction to Enthalpy 0.104240 Eh
Thermal correction to Gibbs Free Energy 0.065137 Eh
Sum of electronic and zero-point Energies -394.334127 Eh
Sum of electronic and thermal Energies -394.327318 Eh
Sum of electronic and thermal Enthalpies -394.326374 Eh
Sum of electronic and thermal Free Energies -394.365477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2565 0.9786 0.0070 1.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4164 -40.4014 -48.9878 16.4744 0.0044 -0.0035

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