GENERAL INFO

Title: 000088668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -378.374116667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4749 -3.4069 0.0000 4.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7995 -40.5288 -47.7059 1.4794 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -378.374117772 Eh
Zero-point correction 0.106540 Eh
Thermal correction to Energy 0.113519 Eh
Thermal correction to Enthalpy 0.114464 Eh
Thermal correction to Gibbs Free Energy 0.075331 Eh
Sum of electronic and zero-point Energies -378.267578 Eh
Sum of electronic and thermal Energies -378.260598 Eh
Sum of electronic and thermal Enthalpies -378.259654 Eh
Sum of electronic and thermal Free Energies -378.298787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4611 3.4210 0.0000 4.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0704 -40.8046 -47.7059 1.1439 -0.0001 -0.0001

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