GENERAL INFO

Title: 000005726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -962.289675450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7337 2.1660 -3.9669 4.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1814 -123.6903 -109.3457 0.4224 -6.3414 -3.1603

JOB |

Energies

Energy Value Units
SCF Done: -962.289637980 Eh
Zero-point correction 0.240410 Eh
Thermal correction to Energy 0.258631 Eh
Thermal correction to Enthalpy 0.259575 Eh
Thermal correction to Gibbs Free Energy 0.191735 Eh
Sum of electronic and zero-point Energies -962.049228 Eh
Sum of electronic and thermal Energies -962.031007 Eh
Sum of electronic and thermal Enthalpies -962.030063 Eh
Sum of electronic and thermal Free Energies -962.097903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7551 2.3432 3.8554 4.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0484 -123.6100 -109.3705 -0.6433 -6.6469 3.7144

Report data Creative Commons License
This HTML file Creative Commons License