GENERAL INFO

Title: 000244040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147237
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: -628.250457786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8162 -1.6687 0.6099 2.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1473 -65.2292 -66.0936 -1.3808 3.7359 4.0907

JOB |

Energies

Energy Value Units
SCF Done: -628.250439902 Eh
Zero-point correction 0.181168 Eh
Thermal correction to Energy 0.193479 Eh
Thermal correction to Enthalpy 0.194424 Eh
Thermal correction to Gibbs Free Energy 0.142317 Eh
Sum of electronic and zero-point Energies -628.069271 Eh
Sum of electronic and thermal Energies -628.056961 Eh
Sum of electronic and thermal Enthalpies -628.056016 Eh
Sum of electronic and thermal Free Energies -628.108123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3616 1.8479 -1.0894 2.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7482 -63.7503 -66.8058 -1.7521 -3.4501 2.8894

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