GENERAL INFO

Title: 000037325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23242
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: -702.607764605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1833 -0.5694 -1.1933 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8361 -77.0545 -90.7833 -0.5977 -1.8541 6.6633

JOB |

Energies

Energy Value Units
SCF Done: -702.607773616 Eh
Zero-point correction 0.219361 Eh
Thermal correction to Energy 0.234985 Eh
Thermal correction to Enthalpy 0.235929 Eh
Thermal correction to Gibbs Free Energy 0.175419 Eh
Sum of electronic and zero-point Energies -702.388413 Eh
Sum of electronic and thermal Energies -702.372789 Eh
Sum of electronic and thermal Enthalpies -702.371845 Eh
Sum of electronic and thermal Free Energies -702.432355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2539 0.5968 -1.0380 2.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4527 -74.8014 -93.2688 0.5055 2.2250 -1.6490

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