GENERAL INFO

Title: 000145803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -683.346401745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7249 -2.1242 -0.3684 5.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5554 -74.6030 -85.0193 -7.1736 0.6376 0.3226

JOB |

Energies

Energy Value Units
SCF Done: -683.346395212 Eh
Zero-point correction 0.183125 Eh
Thermal correction to Energy 0.195297 Eh
Thermal correction to Enthalpy 0.196241 Eh
Thermal correction to Gibbs Free Energy 0.144671 Eh
Sum of electronic and zero-point Energies -683.163270 Eh
Sum of electronic and thermal Energies -683.151099 Eh
Sum of electronic and thermal Enthalpies -683.150154 Eh
Sum of electronic and thermal Free Energies -683.201724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7279 -2.1497 -0.0025 5.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9149 -75.0030 -85.0916 -7.4158 0.0453 0.0141

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