GENERAL INFO

Title: 000066896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -702.622291072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1530 0.9109 0.3468 0.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7068 -84.7857 -84.6979 10.2772 -0.8117 1.6449

JOB |

Energies

Energy Value Units
SCF Done: -702.622291767 Eh
Zero-point correction 0.219449 Eh
Thermal correction to Energy 0.234871 Eh
Thermal correction to Enthalpy 0.235815 Eh
Thermal correction to Gibbs Free Energy 0.173668 Eh
Sum of electronic and zero-point Energies -702.402843 Eh
Sum of electronic and thermal Energies -702.387421 Eh
Sum of electronic and thermal Enthalpies -702.386477 Eh
Sum of electronic and thermal Free Energies -702.448624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1882 0.8131 0.5263 0.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8828 -85.0498 -84.3686 10.2027 1.2520 0.4613

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