GENERAL INFO

Title: 000004510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 O 9
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: -957.153123679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9014 0.7717 -2.7401 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1292 -95.8400 -84.6514 4.0924 0.1853 -2.5867

JOB |

Energies

Energy Value Units
SCF Done: -957.153104997 Eh
Zero-point correction 0.116412 Eh
Thermal correction to Energy 0.131784 Eh
Thermal correction to Enthalpy 0.132728 Eh
Thermal correction to Gibbs Free Energy 0.069097 Eh
Sum of electronic and zero-point Energies -957.036693 Eh
Sum of electronic and thermal Energies -957.021321 Eh
Sum of electronic and thermal Enthalpies -957.020377 Eh
Sum of electronic and thermal Free Energies -957.084008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1551 -0.6110 -2.6849 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3752 -94.3723 -85.1978 2.5695 -1.5099 2.6505

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