GENERAL INFO

Title: 000079143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51567
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: -433.678425130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7354 6.1942 -0.0028 6.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3289 -56.4045 -54.9541 6.4784 -0.0039 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -433.678429907 Eh
Zero-point correction 0.123367 Eh
Thermal correction to Energy 0.131677 Eh
Thermal correction to Enthalpy 0.132621 Eh
Thermal correction to Gibbs Free Energy 0.090419 Eh
Sum of electronic and zero-point Energies -433.555062 Eh
Sum of electronic and thermal Energies -433.546753 Eh
Sum of electronic and thermal Enthalpies -433.545809 Eh
Sum of electronic and thermal Free Energies -433.588011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5780 -6.2614 0.0006 6.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9124 -57.2307 -54.9539 -5.9442 0.0029 0.0031

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