GENERAL INFO

Title: 000095162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -741.114859699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7133 0.3716 -1.9730 5.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5247 -91.2964 -87.6988 -4.1657 -3.5532 -5.7494

JOB |

Energies

Energy Value Units
SCF Done: -741.114913237 Eh
Zero-point correction 0.173397 Eh
Thermal correction to Energy 0.187305 Eh
Thermal correction to Enthalpy 0.188249 Eh
Thermal correction to Gibbs Free Energy 0.130826 Eh
Sum of electronic and zero-point Energies -740.941516 Eh
Sum of electronic and thermal Energies -740.927609 Eh
Sum of electronic and thermal Enthalpies -740.926664 Eh
Sum of electronic and thermal Free Energies -740.984087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8462 1.0138 1.3158 5.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9157 -95.7344 -83.8717 4.6141 -0.5111 -1.3837

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