GENERAL INFO

Title: 000024128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17827
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: -508.854866829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1633 -3.1923 -0.4672 5.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2697 -75.6196 -57.2245 4.1268 0.6733 1.3366

JOB |

Energies

Energy Value Units
SCF Done: -508.854864595 Eh
Zero-point correction 0.128201 Eh
Thermal correction to Energy 0.137344 Eh
Thermal correction to Enthalpy 0.138288 Eh
Thermal correction to Gibbs Free Energy 0.093262 Eh
Sum of electronic and zero-point Energies -508.726664 Eh
Sum of electronic and thermal Energies -508.717521 Eh
Sum of electronic and thermal Enthalpies -508.716576 Eh
Sum of electronic and thermal Free Energies -508.761602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2227 3.1118 -0.4761 5.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7318 -75.9411 -57.2118 3.3201 -0.7410 -1.4286

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