GENERAL INFO

Title: 000167861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -779.369436114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5373 -4.1679 -0.0173 7.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0194 -91.7944 -85.2835 7.0582 0.0310 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -779.369436247 Eh
Zero-point correction 0.193760 Eh
Thermal correction to Energy 0.208206 Eh
Thermal correction to Enthalpy 0.209150 Eh
Thermal correction to Gibbs Free Energy 0.150208 Eh
Sum of electronic and zero-point Energies -779.175676 Eh
Sum of electronic and thermal Energies -779.161230 Eh
Sum of electronic and thermal Enthalpies -779.160286 Eh
Sum of electronic and thermal Free Energies -779.219229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5395 -4.1644 -0.0216 7.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1028 -91.7600 -85.2836 7.6938 0.0472 0.0118

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