GENERAL INFO

Title: 000291294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2
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: -453.549837381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5191 0.8174 0.0007 3.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6482 -52.4606 -53.1091 14.9646 -0.0148 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -453.549856929 Eh
Zero-point correction 0.110743 Eh
Thermal correction to Energy 0.118530 Eh
Thermal correction to Enthalpy 0.119474 Eh
Thermal correction to Gibbs Free Energy 0.078533 Eh
Sum of electronic and zero-point Energies -453.439114 Eh
Sum of electronic and thermal Energies -453.431327 Eh
Sum of electronic and thermal Enthalpies -453.430382 Eh
Sum of electronic and thermal Free Energies -453.471324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5880 -0.4247 0.0017 3.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4088 -55.6562 -53.1093 14.1780 -0.0013 -0.0058

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