GENERAL INFO

Title: 000042033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 5
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: -778.247982452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1972 -0.4966 -0.2023 4.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9863 -76.2181 -86.0802 12.9417 -0.7902 -1.3035

JOB |

Energies

Energy Value Units
SCF Done: -778.247934586 Eh
Zero-point correction 0.173313 Eh
Thermal correction to Energy 0.186979 Eh
Thermal correction to Enthalpy 0.187923 Eh
Thermal correction to Gibbs Free Energy 0.132278 Eh
Sum of electronic and zero-point Energies -778.074622 Eh
Sum of electronic and thermal Energies -778.060956 Eh
Sum of electronic and thermal Enthalpies -778.060012 Eh
Sum of electronic and thermal Free Energies -778.115657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2276 -0.1705 0.0011 4.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3302 -72.9178 -86.2165 -7.7134 1.3830 -0.8489

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