GENERAL INFO

Title: 000288067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO4
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: -628.247414919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3428 2.2099 -0.2590 2.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4613 -72.4932 -72.8232 -1.2983 6.3182 -0.6142

JOB |

Energies

Energy Value Units
SCF Done: -628.247403870 Eh
Zero-point correction 0.182250 Eh
Thermal correction to Energy 0.193934 Eh
Thermal correction to Enthalpy 0.194878 Eh
Thermal correction to Gibbs Free Energy 0.143338 Eh
Sum of electronic and zero-point Energies -628.065154 Eh
Sum of electronic and thermal Energies -628.053470 Eh
Sum of electronic and thermal Enthalpies -628.052526 Eh
Sum of electronic and thermal Free Energies -628.104066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3595 2.1706 0.4772 2.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1966 -72.6508 -72.9762 0.6340 6.2591 0.5487

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