GENERAL INFO

Title: 000039166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 5 O 3
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: -1002.48611735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5132 5.2710 2.4386 6.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1754 -119.6931 -131.3649 20.8086 3.4824 -4.9286

JOB |

Energies

Energy Value Units
SCF Done: -1002.48623673 Eh
Zero-point correction 0.274165 Eh
Thermal correction to Energy 0.294970 Eh
Thermal correction to Enthalpy 0.295914 Eh
Thermal correction to Gibbs Free Energy 0.219855 Eh
Sum of electronic and zero-point Energies -1002.212071 Eh
Sum of electronic and thermal Energies -1002.191267 Eh
Sum of electronic and thermal Enthalpies -1002.190323 Eh
Sum of electronic and thermal Free Energies -1002.266382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5780 5.5512 -1.6481 6.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2622 -123.9515 -129.2419 -20.1602 1.3926 4.9642

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