GENERAL INFO

Title: 000027915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 4
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: -665.089690874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1562 -3.1171 -1.1498 4.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3196 -76.3464 -71.0565 4.8703 -1.5756 2.5587

JOB |

Energies

Energy Value Units
SCF Done: -665.089670490 Eh
Zero-point correction 0.163397 Eh
Thermal correction to Energy 0.176163 Eh
Thermal correction to Enthalpy 0.177108 Eh
Thermal correction to Gibbs Free Energy 0.123455 Eh
Sum of electronic and zero-point Energies -664.926273 Eh
Sum of electronic and thermal Energies -664.913507 Eh
Sum of electronic and thermal Enthalpies -664.912563 Eh
Sum of electronic and thermal Free Energies -664.966215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0605 3.4080 -0.1372 4.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6694 -74.0429 -73.0444 4.3203 3.0909 -3.5439

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