GENERAL INFO

Title: 000065357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 N 1 O 4
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: -355.666157958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1875 0.5946 -1.9528 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7658 -30.5334 -24.6782 0.4020 -4.0372 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -355.666158454 Eh
Zero-point correction 0.026005 Eh
Thermal correction to Energy 0.031214 Eh
Thermal correction to Enthalpy 0.032158 Eh
Thermal correction to Gibbs Free Energy -0.002330 Eh
Sum of electronic and zero-point Energies -355.640153 Eh
Sum of electronic and thermal Energies -355.634945 Eh
Sum of electronic and thermal Enthalpies -355.634001 Eh
Sum of electronic and thermal Free Energies -355.668489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2257 0.8260 1.8417 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5916 -30.3160 -25.2621 -1.0168 -3.9149 0.7267

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