GENERAL INFO

Title: 000073651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 2
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: -812.053726885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6191 0.4827 1.4042 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3945 -101.1894 -92.8551 -4.9235 4.5388 -0.8431

JOB |

Energies

Energy Value Units
SCF Done: -812.053748732 Eh
Zero-point correction 0.236473 Eh
Thermal correction to Energy 0.251232 Eh
Thermal correction to Enthalpy 0.252176 Eh
Thermal correction to Gibbs Free Energy 0.193555 Eh
Sum of electronic and zero-point Energies -811.817276 Eh
Sum of electronic and thermal Energies -811.802517 Eh
Sum of electronic and thermal Enthalpies -811.801573 Eh
Sum of electronic and thermal Free Energies -811.860193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6348 -0.5106 1.3871 1.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1347 -101.3734 -92.8312 -4.8370 -4.4569 0.6100

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