GENERAL INFO

Title: 000027422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18515
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: -394.375836022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1111 -3.7265 0.0010 3.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0130 -48.0388 -45.9394 -11.8026 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -394.375850103 Eh
Zero-point correction 0.093368 Eh
Thermal correction to Energy 0.100431 Eh
Thermal correction to Enthalpy 0.101375 Eh
Thermal correction to Gibbs Free Energy 0.061580 Eh
Sum of electronic and zero-point Energies -394.282482 Eh
Sum of electronic and thermal Energies -394.275419 Eh
Sum of electronic and thermal Enthalpies -394.274475 Eh
Sum of electronic and thermal Free Energies -394.314270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3811 3.6350 0.0010 3.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5310 -49.9830 -45.9394 -11.3807 -0.0004 0.0005

Report data Creative Commons License
This HTML file Creative Commons License