GENERAL INFO

Title: 000231543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO4
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: -590.110279633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5340 2.3134 1.7250 2.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0840 -75.1823 -67.2887 -11.6507 -1.2467 0.6011

JOB |

Energies

Energy Value Units
SCF Done: -590.110301778 Eh
Zero-point correction 0.173271 Eh
Thermal correction to Energy 0.185822 Eh
Thermal correction to Enthalpy 0.186766 Eh
Thermal correction to Gibbs Free Energy 0.131847 Eh
Sum of electronic and zero-point Energies -589.937030 Eh
Sum of electronic and thermal Energies -589.924480 Eh
Sum of electronic and thermal Enthalpies -589.923536 Eh
Sum of electronic and thermal Free Energies -589.978454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5614 -2.4520 -1.5120 2.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9453 -75.2247 -67.4708 11.5257 0.4709 1.4951

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