GENERAL INFO

Title: 000154422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -742.319521153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6277 6.4671 0.0050 6.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2012 -93.6187 -86.6828 3.6532 -0.0352 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -742.319502438 Eh
Zero-point correction 0.196181 Eh
Thermal correction to Energy 0.209862 Eh
Thermal correction to Enthalpy 0.210806 Eh
Thermal correction to Gibbs Free Energy 0.153023 Eh
Sum of electronic and zero-point Energies -742.123322 Eh
Sum of electronic and thermal Energies -742.109641 Eh
Sum of electronic and thermal Enthalpies -742.108697 Eh
Sum of electronic and thermal Free Energies -742.166479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8124 6.4465 -0.0058 6.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6095 -92.9607 -86.6827 -4.6984 -0.0352 0.0029

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