GENERAL INFO

Title: 000013261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10155
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: -742.321032855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2789 -6.0542 1.4260 6.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0749 -89.2937 -83.9359 0.6798 5.6264 5.7114

JOB |

Energies

Energy Value Units
SCF Done: -742.321028370 Eh
Zero-point correction 0.196581 Eh
Thermal correction to Energy 0.211174 Eh
Thermal correction to Enthalpy 0.212118 Eh
Thermal correction to Gibbs Free Energy 0.150847 Eh
Sum of electronic and zero-point Energies -742.124448 Eh
Sum of electronic and thermal Energies -742.109855 Eh
Sum of electronic and thermal Enthalpies -742.108910 Eh
Sum of electronic and thermal Free Energies -742.170181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 5.9848 1.6101 6.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1405 -88.4496 -84.4093 1.0916 -5.2634 -6.1008

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