GENERAL INFO

Title: 000070045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -852.788738289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2672 -4.6439 2.1444 9.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0268 -107.9717 -99.2106 9.5523 0.0267 2.5035

JOB |

Energies

Energy Value Units
SCF Done: -852.788719792 Eh
Zero-point correction 0.229409 Eh
Thermal correction to Energy 0.245743 Eh
Thermal correction to Enthalpy 0.246687 Eh
Thermal correction to Gibbs Free Energy 0.185427 Eh
Sum of electronic and zero-point Energies -852.559311 Eh
Sum of electronic and thermal Energies -852.542977 Eh
Sum of electronic and thermal Enthalpies -852.542032 Eh
Sum of electronic and thermal Free Energies -852.603293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4729 -4.7667 0.0899 9.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2807 -107.9463 -100.4869 -7.8899 5.4042 4.3050

Report data Creative Commons License
This HTML file Creative Commons License