GENERAL INFO

Title: 000035022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 4
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: -999.113740650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3720 3.3442 0.0453 4.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9143 -94.1312 -115.3743 13.5937 0.7319 0.2801

JOB |

Energies

Energy Value Units
SCF Done: -999.113751245 Eh
Zero-point correction 0.223862 Eh
Thermal correction to Energy 0.241869 Eh
Thermal correction to Enthalpy 0.242814 Eh
Thermal correction to Gibbs Free Energy 0.176419 Eh
Sum of electronic and zero-point Energies -998.889890 Eh
Sum of electronic and thermal Energies -998.871882 Eh
Sum of electronic and thermal Enthalpies -998.870938 Eh
Sum of electronic and thermal Free Energies -998.937332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3322 -3.3842 0.0075 4.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3451 -93.8594 -115.3736 12.5764 -0.0260 0.0166

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