GENERAL INFO

Title: 000024306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -513.280921685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0240 0.3748 -0.4605 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4452 -64.9255 -75.6187 0.4578 -5.3602 4.1429

JOB |

Energies

Energy Value Units
SCF Done: -513.280935169 Eh
Zero-point correction 0.197943 Eh
Thermal correction to Energy 0.209901 Eh
Thermal correction to Enthalpy 0.210845 Eh
Thermal correction to Gibbs Free Energy 0.159489 Eh
Sum of electronic and zero-point Energies -513.082992 Eh
Sum of electronic and thermal Energies -513.071034 Eh
Sum of electronic and thermal Enthalpies -513.070090 Eh
Sum of electronic and thermal Free Energies -513.121446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0380 -0.2370 0.4596 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1621 -64.7348 -75.7392 -0.1963 5.6243 3.7000

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