GENERAL INFO

Title: 000260319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O6
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: -1042.56913010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9849 1.0000 -1.2748 8.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4602 -106.6848 -127.2528 -20.0575 -4.3743 1.0569

JOB |

Energies

Energy Value Units
SCF Done: -1042.56912593 Eh
Zero-point correction 0.270440 Eh
Thermal correction to Energy 0.289330 Eh
Thermal correction to Enthalpy 0.290274 Eh
Thermal correction to Gibbs Free Energy 0.222315 Eh
Sum of electronic and zero-point Energies -1042.298686 Eh
Sum of electronic and thermal Energies -1042.279796 Eh
Sum of electronic and thermal Enthalpies -1042.278851 Eh
Sum of electronic and thermal Free Energies -1042.346811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0660 1.1055 0.3364 8.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6722 -117.2120 -118.1589 12.3889 -16.3581 -9.3813

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