GENERAL INFO

Title: 000110825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 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: -923.893469166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2995 2.2580 -2.0873 3.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0115 -119.6596 -113.0623 14.3921 -4.7872 -2.6435

JOB |

Energies

Energy Value Units
SCF Done: -923.893464280 Eh
Zero-point correction 0.215456 Eh
Thermal correction to Energy 0.232528 Eh
Thermal correction to Enthalpy 0.233472 Eh
Thermal correction to Gibbs Free Energy 0.168369 Eh
Sum of electronic and zero-point Energies -923.678008 Eh
Sum of electronic and thermal Energies -923.660936 Eh
Sum of electronic and thermal Enthalpies -923.659992 Eh
Sum of electronic and thermal Free Energies -923.725095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2247 -2.3929 2.0166 3.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2991 -117.8840 -113.5157 -16.0739 3.8892 -2.6700

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