GENERAL INFO

Title: 000187549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -777.827668124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3257 -2.4234 -6.7681 7.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9216 -95.6995 -119.6020 7.7597 15.0248 -5.2085

JOB |

Energies

Energy Value Units
SCF Done: -777.827654865 Eh
Zero-point correction 0.224648 Eh
Thermal correction to Energy 0.240206 Eh
Thermal correction to Enthalpy 0.241150 Eh
Thermal correction to Gibbs Free Energy 0.179946 Eh
Sum of electronic and zero-point Energies -777.603007 Eh
Sum of electronic and thermal Energies -777.587449 Eh
Sum of electronic and thermal Enthalpies -777.586505 Eh
Sum of electronic and thermal Free Energies -777.647709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8137 -6.5214 -0.1383 7.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6429 -108.7796 -95.4320 26.3831 0.0951 -0.5777

Report data Creative Commons License
This HTML file Creative Commons License