GENERAL INFO

Title: 000254652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O
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: -433.642963269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9288 -1.0864 -0.0041 4.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5095 -52.0353 -54.6639 4.1037 -0.6380 -0.4639

JOB |

Energies

Energy Value Units
SCF Done: -433.642965465 Eh
Zero-point correction 0.124241 Eh
Thermal correction to Energy 0.132906 Eh
Thermal correction to Enthalpy 0.133850 Eh
Thermal correction to Gibbs Free Energy 0.089956 Eh
Sum of electronic and zero-point Energies -433.518725 Eh
Sum of electronic and thermal Energies -433.510060 Eh
Sum of electronic and thermal Enthalpies -433.509116 Eh
Sum of electronic and thermal Free Energies -433.553010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8273 -1.4029 -0.0059 4.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0387 -52.9214 -54.7298 3.3830 -0.0389 -0.0476

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