GENERAL INFO

Title: 000117558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89455
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: -962.338772903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0988 -1.4228 2.4730 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2708 -111.7772 -107.8043 6.2990 -5.6918 -1.1601

JOB |

Energies

Energy Value Units
SCF Done: -962.338722504 Eh
Zero-point correction 0.241306 Eh
Thermal correction to Energy 0.259770 Eh
Thermal correction to Enthalpy 0.260714 Eh
Thermal correction to Gibbs Free Energy 0.192758 Eh
Sum of electronic and zero-point Energies -962.097416 Eh
Sum of electronic and thermal Energies -962.078953 Eh
Sum of electronic and thermal Enthalpies -962.078009 Eh
Sum of electronic and thermal Free Energies -962.145964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 1.2907 2.5340 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4877 -110.8195 -107.5052 6.4258 5.4420 1.5325

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