GENERAL INFO

Title: 000192771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114465
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: -666.270333514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5402 -0.5164 1.8198 3.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7901 -62.7127 -79.5656 7.0222 -7.5981 1.7678

JOB |

Energies

Energy Value Units
SCF Done: -666.270341884 Eh
Zero-point correction 0.186111 Eh
Thermal correction to Energy 0.199343 Eh
Thermal correction to Enthalpy 0.200287 Eh
Thermal correction to Gibbs Free Energy 0.147133 Eh
Sum of electronic and zero-point Energies -666.084231 Eh
Sum of electronic and thermal Energies -666.070999 Eh
Sum of electronic and thermal Enthalpies -666.070055 Eh
Sum of electronic and thermal Free Energies -666.123209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5729 0.5901 1.7499 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4948 -63.9068 -79.1837 7.9233 6.3992 -3.7463

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