GENERAL INFO

Title: 000194695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 5
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: -703.373745427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2062 3.0973 -1.5134 4.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3775 -77.9913 -80.1384 -15.7467 9.9185 -0.0645

JOB |

Energies

Energy Value Units
SCF Done: -703.373747562 Eh
Zero-point correction 0.182721 Eh
Thermal correction to Energy 0.197450 Eh
Thermal correction to Enthalpy 0.198395 Eh
Thermal correction to Gibbs Free Energy 0.137230 Eh
Sum of electronic and zero-point Energies -703.191027 Eh
Sum of electronic and thermal Energies -703.176297 Eh
Sum of electronic and thermal Enthalpies -703.175353 Eh
Sum of electronic and thermal Free Energies -703.236518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1651 3.4282 0.5574 4.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0052 -78.0066 -79.7370 17.4923 5.2549 0.0152

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