GENERAL INFO

Title: 000094708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 5
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: -778.170743787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3574 2.3458 -0.5911 4.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1472 -85.1137 -86.2365 21.1433 -4.0698 1.2519

JOB |

Energies

Energy Value Units
SCF Done: -778.170738057 Eh
Zero-point correction 0.170631 Eh
Thermal correction to Energy 0.185562 Eh
Thermal correction to Enthalpy 0.186507 Eh
Thermal correction to Gibbs Free Energy 0.126696 Eh
Sum of electronic and zero-point Energies -778.000107 Eh
Sum of electronic and thermal Energies -777.985176 Eh
Sum of electronic and thermal Enthalpies -777.984231 Eh
Sum of electronic and thermal Free Energies -778.044042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3035 2.5145 0.0036 4.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4557 -86.3239 -85.7722 -21.6182 0.0290 0.0199

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