GENERAL INFO

Title: 000171798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107874
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: -962.317262828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4900 0.4457 1.3679 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2772 -116.3237 -117.6178 21.6682 0.5707 -7.5053

JOB |

Energies

Energy Value Units
SCF Done: -962.317255072 Eh
Zero-point correction 0.243088 Eh
Thermal correction to Energy 0.260286 Eh
Thermal correction to Enthalpy 0.261230 Eh
Thermal correction to Gibbs Free Energy 0.196729 Eh
Sum of electronic and zero-point Energies -962.074167 Eh
Sum of electronic and thermal Energies -962.056969 Eh
Sum of electronic and thermal Enthalpies -962.056025 Eh
Sum of electronic and thermal Free Energies -962.120526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5298 -0.3592 1.2889 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8532 -118.0033 -117.3309 20.4376 1.0312 7.9119

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