GENERAL INFO

Title: 000286682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O5
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: -1000.57659110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7005 -1.9678 1.4659 2.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6706 -116.1093 -109.2170 8.6229 -0.9466 -2.3348

JOB |

Energies

Energy Value Units
SCF Done: -1000.57658582 Eh
Zero-point correction 0.264545 Eh
Thermal correction to Energy 0.283747 Eh
Thermal correction to Enthalpy 0.284692 Eh
Thermal correction to Gibbs Free Energy 0.216253 Eh
Sum of electronic and zero-point Energies -1000.312040 Eh
Sum of electronic and thermal Energies -1000.292838 Eh
Sum of electronic and thermal Enthalpies -1000.291894 Eh
Sum of electronic and thermal Free Energies -1000.360333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7314 1.4406 -1.9603 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1166 -117.0034 -107.9989 -7.7788 2.7551 -0.1953

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