GENERAL INFO

Title: 000000836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4
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: -704.344651415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8923 1.8110 -0.1741 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7563 -74.6494 -81.6995 3.2160 -5.0244 -0.5907

JOB |

Energies

Energy Value Units
SCF Done: -704.344663978 Eh
Zero-point correction 0.191807 Eh
Thermal correction to Energy 0.205793 Eh
Thermal correction to Enthalpy 0.206738 Eh
Thermal correction to Gibbs Free Energy 0.150333 Eh
Sum of electronic and zero-point Energies -704.152857 Eh
Sum of electronic and thermal Energies -704.138871 Eh
Sum of electronic and thermal Enthalpies -704.137926 Eh
Sum of electronic and thermal Free Energies -704.194331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7942 1.9516 -0.2408 3.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0798 -75.2162 -82.1552 3.8672 -4.8407 0.0244

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