GENERAL INFO

Title: 000097515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63008
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: -981.705361077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3153 -0.8097 -2.1553 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4069 -120.0935 -116.5752 -0.8271 7.2339 4.5563

JOB |

Energies

Energy Value Units
SCF Done: -981.705346359 Eh
Zero-point correction 0.283949 Eh
Thermal correction to Energy 0.302467 Eh
Thermal correction to Enthalpy 0.303412 Eh
Thermal correction to Gibbs Free Energy 0.236814 Eh
Sum of electronic and zero-point Energies -981.421397 Eh
Sum of electronic and thermal Energies -981.402879 Eh
Sum of electronic and thermal Enthalpies -981.401935 Eh
Sum of electronic and thermal Free Energies -981.468533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2692 -0.6096 2.2268 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0841 -120.8994 -116.4281 1.6187 6.5054 -4.0641

Report data Creative Commons License
This HTML file Creative Commons License