GENERAL INFO

Title: 000032856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 5 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: -622.765792401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9921 2.2750 0.0016 2.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2680 -66.9965 -79.4494 3.3237 0.0171 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -622.765795412 Eh
Zero-point correction 0.212551 Eh
Thermal correction to Energy 0.226143 Eh
Thermal correction to Enthalpy 0.227087 Eh
Thermal correction to Gibbs Free Energy 0.171609 Eh
Sum of electronic and zero-point Energies -622.553244 Eh
Sum of electronic and thermal Energies -622.539652 Eh
Sum of electronic and thermal Enthalpies -622.538708 Eh
Sum of electronic and thermal Free Energies -622.594186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0133 2.2656 0.0005 2.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0532 -67.0791 -79.4495 3.1084 0.0016 -0.0021

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