GENERAL INFO

Title: 000093446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1130.64035668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3257 -0.1331 1.3603 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8424 -142.8987 -125.8308 16.5560 4.2958 -2.1922

JOB |

Energies

Energy Value Units
SCF Done: -1130.64030265 Eh
Zero-point correction 0.265105 Eh
Thermal correction to Energy 0.286264 Eh
Thermal correction to Enthalpy 0.287208 Eh
Thermal correction to Gibbs Free Energy 0.212662 Eh
Sum of electronic and zero-point Energies -1130.375197 Eh
Sum of electronic and thermal Energies -1130.354039 Eh
Sum of electronic and thermal Enthalpies -1130.353095 Eh
Sum of electronic and thermal Free Energies -1130.427640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3057 0.0275 1.3856 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3062 -142.4702 -125.7418 16.5509 -2.8797 0.8065

Report data Creative Commons License
This HTML file Creative Commons License