GENERAL INFO

Title: 000090408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57368
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: -704.361430242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0227 -1.9966 -1.0117 2.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8506 -87.5503 -83.3614 1.8712 8.8360 3.1259

JOB |

Energies

Energy Value Units
SCF Done: -704.361452046 Eh
Zero-point correction 0.192283 Eh
Thermal correction to Energy 0.205790 Eh
Thermal correction to Enthalpy 0.206735 Eh
Thermal correction to Gibbs Free Energy 0.151203 Eh
Sum of electronic and zero-point Energies -704.169169 Eh
Sum of electronic and thermal Energies -704.155662 Eh
Sum of electronic and thermal Enthalpies -704.154717 Eh
Sum of electronic and thermal Free Energies -704.210249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9783 -2.0203 -1.0086 2.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6013 -87.6798 -83.1755 1.4294 8.7470 3.0337

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