GENERAL INFO

Title: 000068908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43008
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: -704.342519510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4292 -3.4412 0.0676 4.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3384 -85.2792 -74.4869 4.1301 -6.9837 3.6251

JOB |

Energies

Energy Value Units
SCF Done: -704.342528768 Eh
Zero-point correction 0.192369 Eh
Thermal correction to Energy 0.206064 Eh
Thermal correction to Enthalpy 0.207009 Eh
Thermal correction to Gibbs Free Energy 0.150544 Eh
Sum of electronic and zero-point Energies -704.150160 Eh
Sum of electronic and thermal Energies -704.136464 Eh
Sum of electronic and thermal Enthalpies -704.135520 Eh
Sum of electronic and thermal Free Energies -704.191984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2936 3.2170 1.4624 4.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6218 -80.6437 -79.0136 0.7716 8.2422 -6.1000

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