GENERAL INFO

Title: 000174052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -704.285927193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5926 -0.6575 0.5718 1.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3720 -70.2604 -84.6302 -9.8946 2.7004 2.8017

JOB |

Energies

Energy Value Units
SCF Done: -704.285907294 Eh
Zero-point correction 0.190791 Eh
Thermal correction to Energy 0.203877 Eh
Thermal correction to Enthalpy 0.204821 Eh
Thermal correction to Gibbs Free Energy 0.149902 Eh
Sum of electronic and zero-point Energies -704.095117 Eh
Sum of electronic and thermal Energies -704.082031 Eh
Sum of electronic and thermal Enthalpies -704.081087 Eh
Sum of electronic and thermal Free Energies -704.136005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6383 0.4408 0.6447 1.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4424 -71.3258 -85.1635 -10.5350 -4.2084 -1.0067

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