GENERAL INFO

Title: 000041784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27183
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: -683.222985602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5461 -2.8664 -2.5712 5.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7421 -76.5789 -82.1840 1.0428 16.1753 -3.1374

JOB |

Energies

Energy Value Units
SCF Done: -683.223001224 Eh
Zero-point correction 0.181727 Eh
Thermal correction to Energy 0.194957 Eh
Thermal correction to Enthalpy 0.195901 Eh
Thermal correction to Gibbs Free Energy 0.139371 Eh
Sum of electronic and zero-point Energies -683.041274 Eh
Sum of electronic and thermal Energies -683.028044 Eh
Sum of electronic and thermal Enthalpies -683.027100 Eh
Sum of electronic and thermal Free Energies -683.083631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4748 1.9250 -3.4304 5.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3340 -75.7485 -83.3784 -5.7925 -15.0954 0.5687

Report data Creative Commons License
This HTML file Creative Commons License