GENERAL INFO

Title: 000261165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3
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: -515.023836851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2442 2.1294 -0.5653 2.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9238 -56.1351 -59.6273 6.8534 2.7573 -2.1362

JOB |

Energies

Energy Value Units
SCF Done: -515.023796488 Eh
Zero-point correction 0.172639 Eh
Thermal correction to Energy 0.182442 Eh
Thermal correction to Enthalpy 0.183387 Eh
Thermal correction to Gibbs Free Energy 0.137612 Eh
Sum of electronic and zero-point Energies -514.851158 Eh
Sum of electronic and thermal Energies -514.841354 Eh
Sum of electronic and thermal Enthalpies -514.840410 Eh
Sum of electronic and thermal Free Energies -514.886184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 -2.1923 0.2495 2.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4503 -55.9245 -60.3624 -6.4437 -3.6996 -1.9930

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