GENERAL INFO

Title: 000001046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -432.467578010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3442 -4.1166 -0.0074 4.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6994 -52.7076 -53.1622 3.4298 0.0182 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -432.467574810 Eh
Zero-point correction 0.101486 Eh
Thermal correction to Energy 0.108740 Eh
Thermal correction to Enthalpy 0.109684 Eh
Thermal correction to Gibbs Free Energy 0.069453 Eh
Sum of electronic and zero-point Energies -432.366089 Eh
Sum of electronic and thermal Energies -432.358835 Eh
Sum of electronic and thermal Enthalpies -432.357891 Eh
Sum of electronic and thermal Free Energies -432.398122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3702 4.1080 0.0041 4.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5169 -52.9111 -53.1622 -3.1633 -0.0183 0.0233

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