GENERAL INFO

Title: 000101491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -666.252448456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0493 -1.0788 -2.0345 2.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4586 -73.7847 -74.6888 -4.2698 -3.5223 0.6553

JOB |

Energies

Energy Value Units
SCF Done: -666.252444875 Eh
Zero-point correction 0.186277 Eh
Thermal correction to Energy 0.199436 Eh
Thermal correction to Enthalpy 0.200381 Eh
Thermal correction to Gibbs Free Energy 0.146743 Eh
Sum of electronic and zero-point Energies -666.066168 Eh
Sum of electronic and thermal Energies -666.053008 Eh
Sum of electronic and thermal Enthalpies -666.052064 Eh
Sum of electronic and thermal Free Energies -666.105702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0178 -0.6592 2.2212 2.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6781 -73.7075 -74.4193 3.4802 -4.4089 -1.1350

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