GENERAL INFO

Title: 000082565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 9
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: -1195.32398220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7910 -2.0302 -0.9929 10.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2282 -123.1763 -127.7680 -4.6512 -8.6006 3.0794

JOB |

Energies

Energy Value Units
SCF Done: -1195.32408541 Eh
Zero-point correction 0.251166 Eh
Thermal correction to Energy 0.271625 Eh
Thermal correction to Enthalpy 0.272569 Eh
Thermal correction to Gibbs Free Energy 0.200072 Eh
Sum of electronic and zero-point Energies -1195.072919 Eh
Sum of electronic and thermal Energies -1195.052460 Eh
Sum of electronic and thermal Enthalpies -1195.051516 Eh
Sum of electronic and thermal Free Energies -1195.124014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9900 0.5584 -0.9316 10.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2533 -127.4081 -126.7044 -6.7269 -11.5598 1.3818

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