GENERAL INFO

Title: 000126397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -794.760485431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 3.1242 1.1655 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6117 -98.7072 -102.6653 11.7081 -16.5833 11.7355

JOB |

Energies

Energy Value Units
SCF Done: -794.760461741 Eh
Zero-point correction 0.218653 Eh
Thermal correction to Energy 0.234896 Eh
Thermal correction to Enthalpy 0.235840 Eh
Thermal correction to Gibbs Free Energy 0.170928 Eh
Sum of electronic and zero-point Energies -794.541808 Eh
Sum of electronic and thermal Energies -794.525566 Eh
Sum of electronic and thermal Enthalpies -794.524622 Eh
Sum of electronic and thermal Free Energies -794.589534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1647 2.9331 -1.5798 3.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3920 -102.0450 -101.3015 -12.4280 -15.4567 -12.8167

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