GENERAL INFO

Title: 000052411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 3
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: -664.880744361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6713 1.8524 3.9558 5.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3220 -66.9047 -81.2988 4.2110 -2.8589 -1.4777

JOB |

Energies

Energy Value Units
SCF Done: -664.880726582 Eh
Zero-point correction 0.230281 Eh
Thermal correction to Energy 0.246152 Eh
Thermal correction to Enthalpy 0.247096 Eh
Thermal correction to Gibbs Free Energy 0.186881 Eh
Sum of electronic and zero-point Energies -664.650446 Eh
Sum of electronic and thermal Energies -664.634575 Eh
Sum of electronic and thermal Enthalpies -664.633631 Eh
Sum of electronic and thermal Free Energies -664.693845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6431 2.1790 -3.8055 5.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5079 -67.6798 -81.7975 -4.0759 -2.6386 1.9645

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