GENERAL INFO

Title: 000110651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -628.128197793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1219 2.1677 2.3947 3.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6143 -76.4837 -74.5271 -15.4867 0.3104 -0.0149

JOB |

Energies

Energy Value Units
SCF Done: -628.128201843 Eh
Zero-point correction 0.177863 Eh
Thermal correction to Energy 0.191282 Eh
Thermal correction to Enthalpy 0.192226 Eh
Thermal correction to Gibbs Free Energy 0.135794 Eh
Sum of electronic and zero-point Energies -627.950339 Eh
Sum of electronic and thermal Energies -627.936920 Eh
Sum of electronic and thermal Enthalpies -627.935975 Eh
Sum of electronic and thermal Free Energies -627.992407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1213 -2.2744 -2.2935 3.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5021 -76.6105 -74.4558 15.1779 -1.2155 0.1291

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