GENERAL INFO

Title: 000028408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23084
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: -702.641429848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6676 0.9639 2.3452 4.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3115 -75.9950 -87.7070 -0.8265 -6.6770 -0.5649

JOB |

Energies

Energy Value Units
SCF Done: -702.641433332 Eh
Zero-point correction 0.223104 Eh
Thermal correction to Energy 0.237546 Eh
Thermal correction to Enthalpy 0.238490 Eh
Thermal correction to Gibbs Free Energy 0.179930 Eh
Sum of electronic and zero-point Energies -702.418329 Eh
Sum of electronic and thermal Energies -702.403887 Eh
Sum of electronic and thermal Enthalpies -702.402943 Eh
Sum of electronic and thermal Free Energies -702.461503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6431 -0.9608 2.3839 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4686 -76.1940 -87.3186 -0.7750 6.6736 1.3372

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