GENERAL INFO

Title: 000262491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3
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: -887.178017298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5389 4.1131 -0.4256 6.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4592 -105.9637 -101.4708 -3.9947 7.1464 -1.8068

JOB |

Energies

Energy Value Units
SCF Done: -887.177943786 Eh
Zero-point correction 0.239579 Eh
Thermal correction to Energy 0.255513 Eh
Thermal correction to Enthalpy 0.256457 Eh
Thermal correction to Gibbs Free Energy 0.195422 Eh
Sum of electronic and zero-point Energies -886.938364 Eh
Sum of electronic and thermal Energies -886.922431 Eh
Sum of electronic and thermal Enthalpies -886.921487 Eh
Sum of electronic and thermal Free Energies -886.982522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1320 -4.4992 0.6202 6.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2039 -107.3672 -100.6732 1.7947 -8.9621 -0.1114

Report data Creative Commons License
This HTML file Creative Commons License