GENERAL INFO

Title: 000234976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O4
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: -851.668635292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6975 -4.7188 0.0008 9.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3859 -95.6309 -99.0330 -0.0946 -0.0017 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -851.668633578 Eh
Zero-point correction 0.206370 Eh
Thermal correction to Energy 0.222693 Eh
Thermal correction to Enthalpy 0.223637 Eh
Thermal correction to Gibbs Free Energy 0.160111 Eh
Sum of electronic and zero-point Energies -851.462264 Eh
Sum of electronic and thermal Energies -851.445941 Eh
Sum of electronic and thermal Enthalpies -851.444997 Eh
Sum of electronic and thermal Free Energies -851.508522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7165 -4.6876 0.0001 9.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0552 -95.5903 -99.0330 -0.6143 -0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License