GENERAL INFO

Title: 000028279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 3 O 5
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: -657.908208318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5349 -4.6358 -0.8269 4.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6963 -60.7350 -65.3514 7.7813 5.4663 -0.7551

JOB |

Energies

Energy Value Units
SCF Done: -657.908212578 Eh
Zero-point correction 0.124974 Eh
Thermal correction to Energy 0.136939 Eh
Thermal correction to Enthalpy 0.137883 Eh
Thermal correction to Gibbs Free Energy 0.084046 Eh
Sum of electronic and zero-point Energies -657.783239 Eh
Sum of electronic and thermal Energies -657.771274 Eh
Sum of electronic and thermal Enthalpies -657.770330 Eh
Sum of electronic and thermal Free Energies -657.824166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8379 4.6618 0.1634 4.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7844 -62.5720 -64.3976 10.7160 -2.0224 1.1250

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