GENERAL INFO

Title: 000197613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 3
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: -963.228504113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1618 0.2771 0.0630 4.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1549 -110.2419 -123.7842 -6.5069 -8.9931 -1.4615

JOB |

Energies

Energy Value Units
SCF Done: -963.228432377 Eh
Zero-point correction 0.251052 Eh
Thermal correction to Energy 0.267339 Eh
Thermal correction to Enthalpy 0.268283 Eh
Thermal correction to Gibbs Free Energy 0.206584 Eh
Sum of electronic and zero-point Energies -962.977381 Eh
Sum of electronic and thermal Energies -962.961093 Eh
Sum of electronic and thermal Enthalpies -962.960149 Eh
Sum of electronic and thermal Free Energies -963.021848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1211 0.6000 0.2309 4.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3987 -109.9344 -121.7904 -9.8349 -9.4023 -2.8222

Report data Creative Commons License
This HTML file Creative Commons License