GENERAL INFO

Title: 000266940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O6
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: -1112.53527883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9618 -2.0399 2.9492 12.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5534 -118.1081 -137.2996 -22.8592 -7.7142 4.7297

JOB |

Energies

Energy Value Units
SCF Done: -1112.53520728 Eh
Zero-point correction 0.250829 Eh
Thermal correction to Energy 0.269427 Eh
Thermal correction to Enthalpy 0.270371 Eh
Thermal correction to Gibbs Free Energy 0.205388 Eh
Sum of electronic and zero-point Energies -1112.284379 Eh
Sum of electronic and thermal Energies -1112.265781 Eh
Sum of electronic and thermal Enthalpies -1112.264837 Eh
Sum of electronic and thermal Free Energies -1112.329819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0587 -5.7763 -0.5439 12.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5837 -116.4019 -125.6766 1.8605 -2.3787 -17.1902

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