GENERAL INFO

Title: 000123349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 N 1 O 3
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: -280.548580293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8187 -0.3219 -1.9756 2.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7640 -23.4113 -19.3123 0.3621 -4.1271 0.0429

JOB |

Energies

Energy Value Units
SCF Done: -280.548574900 Eh
Zero-point correction 0.020626 Eh
Thermal correction to Energy 0.025480 Eh
Thermal correction to Enthalpy 0.026424 Eh
Thermal correction to Gibbs Free Energy -0.006318 Eh
Sum of electronic and zero-point Energies -280.527949 Eh
Sum of electronic and thermal Energies -280.523095 Eh
Sum of electronic and thermal Enthalpies -280.522151 Eh
Sum of electronic and thermal Free Energies -280.554893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9151 -0.4283 1.9121 2.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4144 -23.3893 -19.8713 -0.1164 -4.0611 -0.3266

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