GENERAL INFO

Title: 000278187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O7
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: -1040.38510496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4522 -2.5409 -0.6055 2.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4728 -114.6415 -113.5405 16.6333 0.1360 -2.0305

JOB |

Energies

Energy Value Units
SCF Done: -1040.38507473 Eh
Zero-point correction 0.239010 Eh
Thermal correction to Energy 0.257669 Eh
Thermal correction to Enthalpy 0.258614 Eh
Thermal correction to Gibbs Free Energy 0.191756 Eh
Sum of electronic and zero-point Energies -1040.146064 Eh
Sum of electronic and thermal Energies -1040.127405 Eh
Sum of electronic and thermal Enthalpies -1040.126461 Eh
Sum of electronic and thermal Free Energies -1040.193319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3002 2.5081 -0.8029 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6458 -115.7612 -113.8784 16.3141 -1.2806 2.6150

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