GENERAL INFO

Title: 000122100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -851.265108356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3981 -0.3373 -2.7804 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2079 -117.5405 -104.5931 -7.3435 -1.4107 -3.5512

JOB |

Energies

Energy Value Units
SCF Done: -851.265167750 Eh
Zero-point correction 0.262447 Eh
Thermal correction to Energy 0.279377 Eh
Thermal correction to Enthalpy 0.280321 Eh
Thermal correction to Gibbs Free Energy 0.215849 Eh
Sum of electronic and zero-point Energies -851.002721 Eh
Sum of electronic and thermal Energies -850.985791 Eh
Sum of electronic and thermal Enthalpies -850.984847 Eh
Sum of electronic and thermal Free Energies -851.049318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6184 -2.4271 -0.9188 3.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6932 -109.3241 -113.9753 -0.7004 3.6789 7.7118

Report data Creative Commons License
This HTML file Creative Commons License