GENERAL INFO

Title: 000191200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -887.180036033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8267 0.0889 5.5695 5.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8989 -108.5625 -115.7235 1.6250 13.4438 9.8975

JOB |

Energies

Energy Value Units
SCF Done: -887.179994338 Eh
Zero-point correction 0.239271 Eh
Thermal correction to Energy 0.255471 Eh
Thermal correction to Enthalpy 0.256415 Eh
Thermal correction to Gibbs Free Energy 0.192690 Eh
Sum of electronic and zero-point Energies -886.940723 Eh
Sum of electronic and thermal Energies -886.924524 Eh
Sum of electronic and thermal Enthalpies -886.923580 Eh
Sum of electronic and thermal Free Energies -886.987304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7960 5.2319 -1.9401 5.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5396 -121.6407 -100.5677 10.4174 -7.0281 -5.2646

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