GENERAL INFO

Title: 000174553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -704.456389689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1578 -1.3117 -2.7551 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6218 -80.1981 -78.4821 -9.2996 2.4280 -3.3038

JOB |

Energies

Energy Value Units
SCF Done: -704.456355010 Eh
Zero-point correction 0.203117 Eh
Thermal correction to Energy 0.218010 Eh
Thermal correction to Enthalpy 0.218955 Eh
Thermal correction to Gibbs Free Energy 0.161404 Eh
Sum of electronic and zero-point Energies -704.253239 Eh
Sum of electronic and thermal Energies -704.238345 Eh
Sum of electronic and thermal Enthalpies -704.237400 Eh
Sum of electronic and thermal Free Energies -704.294951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2875 -1.3932 2.7042 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7619 -80.5514 -78.0796 9.0449 2.2654 3.6822

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