GENERAL INFO

Title: 000117552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 6 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: -981.746608288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4024 -0.1289 1.0105 5.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5652 -123.2262 -118.4957 2.6629 26.7815 -3.2463

JOB |

Energies

Energy Value Units
SCF Done: -981.746596912 Eh
Zero-point correction 0.284238 Eh
Thermal correction to Energy 0.303904 Eh
Thermal correction to Enthalpy 0.304848 Eh
Thermal correction to Gibbs Free Energy 0.232507 Eh
Sum of electronic and zero-point Energies -981.462359 Eh
Sum of electronic and thermal Energies -981.442693 Eh
Sum of electronic and thermal Enthalpies -981.441749 Eh
Sum of electronic and thermal Free Energies -981.514090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1816 0.0530 -1.8381 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0058 -124.4269 -110.0998 -7.4747 20.0313 1.2012

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