GENERAL INFO

Title: 000043058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29518
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: -702.622365953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1083 1.5311 0.4149 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4818 -98.1451 -83.2065 2.5851 -1.0830 11.0659

JOB |

Energies

Energy Value Units
SCF Done: -702.622316468 Eh
Zero-point correction 0.221724 Eh
Thermal correction to Energy 0.236552 Eh
Thermal correction to Enthalpy 0.237496 Eh
Thermal correction to Gibbs Free Energy 0.175722 Eh
Sum of electronic and zero-point Energies -702.400593 Eh
Sum of electronic and thermal Energies -702.385764 Eh
Sum of electronic and thermal Enthalpies -702.384820 Eh
Sum of electronic and thermal Free Energies -702.446594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6998 1.4023 -0.2651 1.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9462 -94.0498 -86.0781 4.5651 4.4680 -11.9590

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