GENERAL INFO

Title: 000017174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11908
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: -378.364809807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7783 4.1393 0.0010 4.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9200 -44.2895 -47.7684 2.0499 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -378.364819250 Eh
Zero-point correction 0.105644 Eh
Thermal correction to Energy 0.112759 Eh
Thermal correction to Enthalpy 0.113704 Eh
Thermal correction to Gibbs Free Energy 0.074040 Eh
Sum of electronic and zero-point Energies -378.259175 Eh
Sum of electronic and thermal Energies -378.252060 Eh
Sum of electronic and thermal Enthalpies -378.251116 Eh
Sum of electronic and thermal Free Energies -378.290780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8671 4.1000 0.0010 4.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1724 -44.7012 -47.7684 1.7823 -0.0007 0.0001

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