GENERAL INFO

Title: 000028114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18068
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: -378.373397888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3309 -0.2361 -0.2439 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8543 -48.0118 -49.1618 -6.9818 -1.0089 1.6288

JOB |

Energies

Energy Value Units
SCF Done: -378.373389225 Eh
Zero-point correction 0.106984 Eh
Thermal correction to Energy 0.113953 Eh
Thermal correction to Enthalpy 0.114897 Eh
Thermal correction to Gibbs Free Energy 0.076145 Eh
Sum of electronic and zero-point Energies -378.266405 Eh
Sum of electronic and thermal Energies -378.259436 Eh
Sum of electronic and thermal Enthalpies -378.258492 Eh
Sum of electronic and thermal Free Energies -378.297244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 -0.1662 0.2231 1.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3973 -48.7022 -49.2142 6.3141 -0.8034 -1.4738

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