GENERAL INFO

Title: 000019021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -871.067848294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4255 -2.7288 -4.3480 10.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9906 -88.2058 -112.7384 16.6180 -13.6420 -2.7933

JOB |

Energies

Energy Value Units
SCF Done: -871.067903259 Eh
Zero-point correction 0.246618 Eh
Thermal correction to Energy 0.264662 Eh
Thermal correction to Enthalpy 0.265606 Eh
Thermal correction to Gibbs Free Energy 0.197540 Eh
Sum of electronic and zero-point Energies -870.821285 Eh
Sum of electronic and thermal Energies -870.803241 Eh
Sum of electronic and thermal Enthalpies -870.802297 Eh
Sum of electronic and thermal Free Energies -870.870363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5789 6.2660 4.2991 10.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9980 -100.2011 -104.4479 -15.4617 19.5146 -6.0472

Report data Creative Commons License
This HTML file Creative Commons License