GENERAL INFO

Title: 000015320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12529
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: -513.348676934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2283 -5.8214 -1.2491 6.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9671 -66.2289 -67.2259 16.1079 2.4246 0.6246

JOB |

Energies

Energy Value Units
SCF Done: -513.348591783 Eh
Zero-point correction 0.202173 Eh
Thermal correction to Energy 0.213536 Eh
Thermal correction to Enthalpy 0.214480 Eh
Thermal correction to Gibbs Free Energy 0.164003 Eh
Sum of electronic and zero-point Energies -513.146419 Eh
Sum of electronic and thermal Energies -513.135056 Eh
Sum of electronic and thermal Enthalpies -513.134112 Eh
Sum of electronic and thermal Free Energies -513.184589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3326 5.8533 0.8435 6.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5746 -66.0483 -67.3949 -16.4421 -0.8927 -0.0369

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