GENERAL INFO

Title: 000216280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO6
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: -853.422383654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7777 3.8052 -0.7364 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7565 -87.3516 -96.3504 4.3104 -1.6796 1.6365

JOB |

Energies

Energy Value Units
SCF Done: -853.422376582 Eh
Zero-point correction 0.175687 Eh
Thermal correction to Energy 0.191305 Eh
Thermal correction to Enthalpy 0.192250 Eh
Thermal correction to Gibbs Free Energy 0.129203 Eh
Sum of electronic and zero-point Energies -853.246690 Eh
Sum of electronic and thermal Energies -853.231071 Eh
Sum of electronic and thermal Enthalpies -853.230127 Eh
Sum of electronic and thermal Free Energies -853.293174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8033 3.3406 -1.9280 4.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9469 -87.0436 -96.7248 3.6517 -1.6926 -1.0705

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