GENERAL INFO

Title: 000065372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 5
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: -982.205853687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5258 3.1523 -1.7392 7.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4564 -128.1465 -108.0162 11.3154 8.4481 11.8217

JOB |

Energies

Energy Value Units
SCF Done: -982.205869128 Eh
Zero-point correction 0.231496 Eh
Thermal correction to Energy 0.248276 Eh
Thermal correction to Enthalpy 0.249220 Eh
Thermal correction to Gibbs Free Energy 0.186012 Eh
Sum of electronic and zero-point Energies -981.974374 Eh
Sum of electronic and thermal Energies -981.957593 Eh
Sum of electronic and thermal Enthalpies -981.956649 Eh
Sum of electronic and thermal Free Energies -982.019857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6775 -2.8500 1.6873 7.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1391 -129.1000 -104.5068 -10.2730 -7.2309 10.1613

Report data Creative Commons License
This HTML file Creative Commons License