GENERAL INFO

Title: 000013600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9911
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: -395.597713198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4464 -1.6182 0.0001 3.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8811 -46.7639 -47.8270 9.8222 -0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -395.597713376 Eh
Zero-point correction 0.118042 Eh
Thermal correction to Energy 0.125573 Eh
Thermal correction to Enthalpy 0.126517 Eh
Thermal correction to Gibbs Free Energy 0.085863 Eh
Sum of electronic and zero-point Energies -395.479671 Eh
Sum of electronic and thermal Energies -395.472141 Eh
Sum of electronic and thermal Enthalpies -395.471196 Eh
Sum of electronic and thermal Free Energies -395.511850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3550 1.8003 0.0001 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7672 -47.7792 -47.8268 9.4649 0.0002 0.0005

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