GENERAL INFO

Title: 000072252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -885.938715576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 0.8268 1.1629 1.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8425 -109.0740 -104.2909 3.6497 -5.1386 -2.0367

JOB |

Energies

Energy Value Units
SCF Done: -885.938733108 Eh
Zero-point correction 0.216639 Eh
Thermal correction to Energy 0.231664 Eh
Thermal correction to Enthalpy 0.232609 Eh
Thermal correction to Gibbs Free Energy 0.173806 Eh
Sum of electronic and zero-point Energies -885.722094 Eh
Sum of electronic and thermal Energies -885.707069 Eh
Sum of electronic and thermal Enthalpies -885.706124 Eh
Sum of electronic and thermal Free Energies -885.764927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2681 -0.9012 -1.1360 1.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9674 -108.7794 -104.1360 -4.4544 5.1204 -2.1760

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