GENERAL INFO

Title: 000000191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5243
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: -962.320089856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1520 -2.9325 -1.1008 6.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5580 -104.2209 -111.2051 2.2752 5.3699 -10.4399

JOB |

Energies

Energy Value Units
SCF Done: -962.320088272 Eh
Zero-point correction 0.243894 Eh
Thermal correction to Energy 0.260676 Eh
Thermal correction to Enthalpy 0.261620 Eh
Thermal correction to Gibbs Free Energy 0.198657 Eh
Sum of electronic and zero-point Energies -962.076194 Eh
Sum of electronic and thermal Energies -962.059412 Eh
Sum of electronic and thermal Enthalpies -962.058468 Eh
Sum of electronic and thermal Free Energies -962.121432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0725 -3.2036 -0.6030 6.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0071 -106.0762 -109.0699 3.2002 6.3528 -11.0230

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