GENERAL INFO

Title: 000299511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO5
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: -703.342985602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4035 -0.4618 -0.9657 1.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5668 -63.4545 -83.1904 5.0943 -2.0044 3.6021

JOB |

Energies

Energy Value Units
SCF Done: -703.342970934 Eh
Zero-point correction 0.180385 Eh
Thermal correction to Energy 0.195435 Eh
Thermal correction to Enthalpy 0.196379 Eh
Thermal correction to Gibbs Free Energy 0.135384 Eh
Sum of electronic and zero-point Energies -703.162586 Eh
Sum of electronic and thermal Energies -703.147536 Eh
Sum of electronic and thermal Enthalpies -703.146592 Eh
Sum of electronic and thermal Free Energies -703.207586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 -0.4279 1.0289 1.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4830 -65.6140 -82.0483 -5.4324 -2.6018 -4.9643

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