GENERAL INFO

Title: 000150676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99792
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: -683.232916868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7394 1.0565 4.5521 4.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5653 -80.5329 -82.6901 2.7627 6.6969 0.4271

JOB |

Energies

Energy Value Units
SCF Done: -683.232932636 Eh
Zero-point correction 0.180524 Eh
Thermal correction to Energy 0.193958 Eh
Thermal correction to Enthalpy 0.194902 Eh
Thermal correction to Gibbs Free Energy 0.138382 Eh
Sum of electronic and zero-point Energies -683.052409 Eh
Sum of electronic and thermal Energies -683.038974 Eh
Sum of electronic and thermal Enthalpies -683.038030 Eh
Sum of electronic and thermal Free Energies -683.094551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9890 4.4598 1.0092 4.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1228 -81.9495 -80.6106 -4.5904 -2.2207 0.2737

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