GENERAL INFO

Title: 000262443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N7O4
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: -1072.87514953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7419 -3.3968 -1.1601 3.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6437 -143.3471 -124.9670 4.0385 -0.2076 -7.0249

JOB |

Energies

Energy Value Units
SCF Done: -1072.87513226 Eh
Zero-point correction 0.276877 Eh
Thermal correction to Energy 0.296113 Eh
Thermal correction to Enthalpy 0.297057 Eh
Thermal correction to Gibbs Free Energy 0.230211 Eh
Sum of electronic and zero-point Energies -1072.598255 Eh
Sum of electronic and thermal Energies -1072.579019 Eh
Sum of electronic and thermal Enthalpies -1072.578075 Eh
Sum of electronic and thermal Free Energies -1072.644921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2272 3.1915 0.8800 3.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6253 -142.1469 -124.0263 -12.6947 -1.4799 -5.3541

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