GENERAL INFO

Title: 000060961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45219
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: -962.317262782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4901 0.4460 1.3678 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2777 -116.3234 -117.6172 21.6680 0.5682 -7.5070

JOB |

Energies

Energy Value Units
SCF Done: -962.317255020 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 0.196728 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 -962.120527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5298 -0.3593 1.2889 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8525 -118.0040 -117.3311 20.4367 1.0322 7.9123

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