GENERAL INFO

Title: 000108175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 4
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: -1038.39625593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4515 5.4978 -2.0935 7.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6884 -130.4082 -129.4451 -1.3098 17.6771 -6.1892

JOB |

Energies

Energy Value Units
SCF Done: -1038.39623773 Eh
Zero-point correction 0.253937 Eh
Thermal correction to Energy 0.271720 Eh
Thermal correction to Enthalpy 0.272664 Eh
Thermal correction to Gibbs Free Energy 0.206433 Eh
Sum of electronic and zero-point Energies -1038.142301 Eh
Sum of electronic and thermal Energies -1038.124517 Eh
Sum of electronic and thermal Enthalpies -1038.123573 Eh
Sum of electronic and thermal Free Energies -1038.189805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4503 -5.4221 -2.2843 7.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9962 -131.0852 -129.1897 -2.1583 -17.5210 6.4271

Report data Creative Commons License
This HTML file Creative Commons License