GENERAL INFO

Title: 000102198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 4
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: -962.320283665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4892 -2.2235 -0.4211 2.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4407 -124.3916 -106.3573 -2.6196 7.3085 -2.5765

JOB |

Energies

Energy Value Units
SCF Done: -962.320253554 Eh
Zero-point correction 0.242866 Eh
Thermal correction to Energy 0.259999 Eh
Thermal correction to Enthalpy 0.260943 Eh
Thermal correction to Gibbs Free Energy 0.197524 Eh
Sum of electronic and zero-point Energies -962.077388 Eh
Sum of electronic and thermal Energies -962.060255 Eh
Sum of electronic and thermal Enthalpies -962.059311 Eh
Sum of electronic and thermal Free Energies -962.122730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4574 -2.2150 0.4967 2.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6118 -124.2913 -107.1898 1.7896 6.5511 3.1573

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