GENERAL INFO

Title: 000138406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -705.470662756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 -0.0058 2.1153 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1251 -72.1594 -79.5247 -11.1027 1.0161 1.0031

JOB |

Energies

Energy Value Units
SCF Done: -705.470693629 Eh
Zero-point correction 0.212120 Eh
Thermal correction to Energy 0.227565 Eh
Thermal correction to Enthalpy 0.228509 Eh
Thermal correction to Gibbs Free Energy 0.169419 Eh
Sum of electronic and zero-point Energies -705.258574 Eh
Sum of electronic and thermal Energies -705.243128 Eh
Sum of electronic and thermal Enthalpies -705.242184 Eh
Sum of electronic and thermal Free Energies -705.301275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 -0.0354 2.1196 2.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1237 -74.1014 -79.8593 -11.8869 1.0413 1.5349

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