GENERAL INFO

Title: 000253650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3
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: -887.195654540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0430 -2.9143 -0.6064 4.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7984 -111.1568 -103.6448 -3.6767 0.3782 2.1506

JOB |

Energies

Energy Value Units
SCF Done: -887.195658590 Eh
Zero-point correction 0.240691 Eh
Thermal correction to Energy 0.255794 Eh
Thermal correction to Enthalpy 0.256739 Eh
Thermal correction to Gibbs Free Energy 0.198238 Eh
Sum of electronic and zero-point Energies -886.954968 Eh
Sum of electronic and thermal Energies -886.939864 Eh
Sum of electronic and thermal Enthalpies -886.938920 Eh
Sum of electronic and thermal Free Energies -886.997420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0153 -2.9597 -0.5184 4.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0595 -110.8909 -103.5344 -4.4349 0.0657 1.6005

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