GENERAL INFO

Title: 000076531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 2
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: -665.830986832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2520 -0.9115 0.4942 7.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3721 -85.1261 -83.5139 -11.2571 -8.7626 -7.0359

JOB |

Energies

Energy Value Units
SCF Done: -665.831009435 Eh
Zero-point correction 0.240182 Eh
Thermal correction to Energy 0.254884 Eh
Thermal correction to Enthalpy 0.255828 Eh
Thermal correction to Gibbs Free Energy 0.195424 Eh
Sum of electronic and zero-point Energies -665.590827 Eh
Sum of electronic and thermal Energies -665.576126 Eh
Sum of electronic and thermal Enthalpies -665.575182 Eh
Sum of electronic and thermal Free Energies -665.635585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2549 0.8851 -0.4953 7.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2261 -84.0492 -84.5510 11.0690 7.8922 -6.6764

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