GENERAL INFO

Title: 000153056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -645.145676534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6562 -2.5503 -0.1899 6.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3704 -69.4284 -78.0204 17.2576 0.4724 0.1754

JOB |

Energies

Energy Value Units
SCF Done: -645.145688365 Eh
Zero-point correction 0.176099 Eh
Thermal correction to Energy 0.188426 Eh
Thermal correction to Enthalpy 0.189370 Eh
Thermal correction to Gibbs Free Energy 0.137641 Eh
Sum of electronic and zero-point Energies -644.969589 Eh
Sum of electronic and thermal Energies -644.957263 Eh
Sum of electronic and thermal Enthalpies -644.956319 Eh
Sum of electronic and thermal Free Energies -645.008047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6386 2.5960 0.0105 6.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0536 -69.7537 -78.0275 -17.3904 0.0095 -0.0125

Report data Creative Commons License
This HTML file Creative Commons License