GENERAL INFO

Title: 000147323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78115
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: -742.321651493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0599 -0.0189 0.0021 4.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0249 -80.7352 -88.2947 -0.2347 -14.7911 -0.1182

JOB |

Energies

Energy Value Units
SCF Done: -742.321653142 Eh
Zero-point correction 0.196088 Eh
Thermal correction to Energy 0.209051 Eh
Thermal correction to Enthalpy 0.209995 Eh
Thermal correction to Gibbs Free Energy 0.154329 Eh
Sum of electronic and zero-point Energies -742.125565 Eh
Sum of electronic and thermal Energies -742.112602 Eh
Sum of electronic and thermal Enthalpies -742.111658 Eh
Sum of electronic and thermal Free Energies -742.167324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0598 0.0197 -0.0180 4.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8677 -80.7367 -88.4397 -0.3156 14.8206 0.1614

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