GENERAL INFO

Title: 000073021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -796.031651943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5034 2.9025 0.9074 3.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8303 -97.0199 -99.6020 5.7135 -3.2750 1.1045

JOB |

Energies

Energy Value Units
SCF Done: -796.031641955 Eh
Zero-point correction 0.243802 Eh
Thermal correction to Energy 0.259990 Eh
Thermal correction to Enthalpy 0.260934 Eh
Thermal correction to Gibbs Free Energy 0.199111 Eh
Sum of electronic and zero-point Energies -795.787840 Eh
Sum of electronic and thermal Energies -795.771652 Eh
Sum of electronic and thermal Enthalpies -795.770708 Eh
Sum of electronic and thermal Free Energies -795.832531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5630 -2.7919 1.0734 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0988 -97.5926 -99.6467 5.7518 2.8251 -1.3289

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