GENERAL INFO

Title: 000081447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49948
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: -508.807280020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5983 1.5419 3.3300 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1625 -65.2616 -68.1525 -6.3986 -13.8558 -9.2265

JOB |

Energies

Energy Value Units
SCF Done: -508.807282549 Eh
Zero-point correction 0.124942 Eh
Thermal correction to Energy 0.135911 Eh
Thermal correction to Enthalpy 0.136855 Eh
Thermal correction to Gibbs Free Energy 0.086560 Eh
Sum of electronic and zero-point Energies -508.682341 Eh
Sum of electronic and thermal Energies -508.671372 Eh
Sum of electronic and thermal Enthalpies -508.670427 Eh
Sum of electronic and thermal Free Energies -508.720723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2997 -3.6308 0.7424 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1998 -73.4882 -57.2722 -16.1062 2.2554 -1.4931

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