GENERAL INFO

Title: 000183034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113583
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: -683.305633602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0500 2.7782 -2.4605 4.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0590 -77.5370 -86.1558 2.5697 5.2626 6.3743

JOB |

Energies

Energy Value Units
SCF Done: -683.305687870 Eh
Zero-point correction 0.182471 Eh
Thermal correction to Energy 0.195539 Eh
Thermal correction to Enthalpy 0.196484 Eh
Thermal correction to Gibbs Free Energy 0.141826 Eh
Sum of electronic and zero-point Energies -683.123217 Eh
Sum of electronic and thermal Energies -683.110149 Eh
Sum of electronic and thermal Enthalpies -683.109204 Eh
Sum of electronic and thermal Free Energies -683.163861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3182 2.9652 1.9516 4.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0913 -80.1925 -83.9150 -2.9441 5.8018 -6.8875

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