GENERAL INFO

Title: 000081673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -433.615447044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3290 2.3780 -0.0304 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0127 -53.2178 -55.0306 5.0296 -0.4075 -0.1607

JOB |

Energies

Energy Value Units
SCF Done: -433.615443866 Eh
Zero-point correction 0.121714 Eh
Thermal correction to Energy 0.130284 Eh
Thermal correction to Enthalpy 0.131228 Eh
Thermal correction to Gibbs Free Energy 0.088669 Eh
Sum of electronic and zero-point Energies -433.493730 Eh
Sum of electronic and thermal Energies -433.485160 Eh
Sum of electronic and thermal Enthalpies -433.484216 Eh
Sum of electronic and thermal Free Energies -433.526774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3721 2.3351 -0.0029 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6704 -53.3293 -55.0379 -4.7889 0.0045 0.0132

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