GENERAL INFO

Title: 000127447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -925.241866758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4171 4.7781 -1.5519 5.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5900 -120.3438 -108.2818 -0.1859 1.2160 -1.9697

JOB |

Energies

Energy Value Units
SCF Done: -925.241897988 Eh
Zero-point correction 0.246748 Eh
Thermal correction to Energy 0.262503 Eh
Thermal correction to Enthalpy 0.263447 Eh
Thermal correction to Gibbs Free Energy 0.202416 Eh
Sum of electronic and zero-point Energies -924.995150 Eh
Sum of electronic and thermal Energies -924.979395 Eh
Sum of electronic and thermal Enthalpies -924.978451 Eh
Sum of electronic and thermal Free Energies -925.039482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1739 -4.4005 1.7768 5.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3891 -118.8731 -108.0007 -4.9493 -2.0218 -1.3036

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