GENERAL INFO

Title: 000146172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 2
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: -508.720585002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8684 3.2220 0.0019 5.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2138 -48.7176 -57.5147 4.2255 -0.0038 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -508.720610708 Eh
Zero-point correction 0.126056 Eh
Thermal correction to Energy 0.135636 Eh
Thermal correction to Enthalpy 0.136581 Eh
Thermal correction to Gibbs Free Energy 0.091098 Eh
Sum of electronic and zero-point Energies -508.594555 Eh
Sum of electronic and thermal Energies -508.584974 Eh
Sum of electronic and thermal Enthalpies -508.584030 Eh
Sum of electronic and thermal Free Energies -508.629513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6927 -4.2538 0.0019 5.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2362 -67.6262 -57.5151 -6.7020 0.0002 0.0041

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