GENERAL INFO

Title: 000147104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78318
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: -812.018055711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6987 0.1776 -1.6192 3.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6359 -89.8601 -97.7730 5.8114 12.1395 0.7792

JOB |

Energies

Energy Value Units
SCF Done: -812.018050519 Eh
Zero-point correction 0.234253 Eh
Thermal correction to Energy 0.250089 Eh
Thermal correction to Enthalpy 0.251033 Eh
Thermal correction to Gibbs Free Energy 0.189437 Eh
Sum of electronic and zero-point Energies -811.783797 Eh
Sum of electronic and thermal Energies -811.767961 Eh
Sum of electronic and thermal Enthalpies -811.767017 Eh
Sum of electronic and thermal Free Energies -811.828614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7067 0.1295 -1.6106 3.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9732 -90.3880 -97.5803 6.3467 11.9082 0.5788

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