GENERAL INFO

Title: 000005196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -280.239373274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2227 -3.2176 -0.0019 3.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9808 -29.3522 -30.0497 6.0739 -0.0175 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -280.239373402 Eh
Zero-point correction 0.078248 Eh
Thermal correction to Energy 0.084504 Eh
Thermal correction to Enthalpy 0.085448 Eh
Thermal correction to Gibbs Free Energy 0.048889 Eh
Sum of electronic and zero-point Energies -280.161125 Eh
Sum of electronic and thermal Energies -280.154870 Eh
Sum of electronic and thermal Enthalpies -280.153925 Eh
Sum of electronic and thermal Free Energies -280.190485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1623 -3.2399 0.0006 3.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9159 -30.5001 -30.0497 -6.3137 -0.0206 0.0009

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