GENERAL INFO

Title: 000096631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64160
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: -962.320913276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5514 -3.5439 -2.8444 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6991 -110.9665 -110.4210 -2.1088 13.3327 7.5606

JOB |

Energies

Energy Value Units
SCF Done: -962.320911196 Eh
Zero-point correction 0.243167 Eh
Thermal correction to Energy 0.259656 Eh
Thermal correction to Enthalpy 0.260600 Eh
Thermal correction to Gibbs Free Energy 0.198338 Eh
Sum of electronic and zero-point Energies -962.077744 Eh
Sum of electronic and thermal Energies -962.061255 Eh
Sum of electronic and thermal Enthalpies -962.060311 Eh
Sum of electronic and thermal Free Energies -962.122573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5243 3.4003 3.0282 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6129 -112.2666 -109.4356 3.4507 -12.9850 6.9335

Report data Creative Commons License
This HTML file Creative Commons License