GENERAL INFO

Title: 000148534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 6 O 5
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: -1128.34741660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1814 -2.6680 0.0095 11.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6434 -109.4763 -123.4529 14.7116 0.0969 -0.0720

JOB |

Energies

Energy Value Units
SCF Done: -1128.34743065 Eh
Zero-point correction 0.218452 Eh
Thermal correction to Energy 0.238637 Eh
Thermal correction to Enthalpy 0.239582 Eh
Thermal correction to Gibbs Free Energy 0.163803 Eh
Sum of electronic and zero-point Energies -1128.128978 Eh
Sum of electronic and thermal Energies -1128.108793 Eh
Sum of electronic and thermal Enthalpies -1128.107849 Eh
Sum of electronic and thermal Free Energies -1128.183628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4722 0.7293 -0.0068 11.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4247 -115.1117 -123.4528 -17.8206 -0.0895 -0.0823

Report data Creative Commons License
This HTML file Creative Commons License