GENERAL INFO

Title: 000034921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 1
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: -735.735184855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 -1.6479 0.0752 1.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6153 -73.6413 -98.1858 -9.1440 0.9742 -1.6416

JOB |

Energies

Energy Value Units
SCF Done: -735.735191646 Eh
Zero-point correction 0.208142 Eh
Thermal correction to Energy 0.222248 Eh
Thermal correction to Enthalpy 0.223192 Eh
Thermal correction to Gibbs Free Energy 0.167086 Eh
Sum of electronic and zero-point Energies -735.527050 Eh
Sum of electronic and thermal Energies -735.512943 Eh
Sum of electronic and thermal Enthalpies -735.511999 Eh
Sum of electronic and thermal Free Energies -735.568106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5179 1.6571 0.0116 1.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3353 -73.8834 -98.2982 9.0607 0.0843 0.0026

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