GENERAL INFO

Title: 000145972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 3
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: -512.563266881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5446 -1.5634 2.8366 3.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9857 -53.8302 -61.0407 -9.9816 -8.6892 3.1975

JOB |

Energies

Energy Value Units
SCF Done: -512.563269587 Eh
Zero-point correction 0.125414 Eh
Thermal correction to Energy 0.134646 Eh
Thermal correction to Enthalpy 0.135590 Eh
Thermal correction to Gibbs Free Energy 0.091518 Eh
Sum of electronic and zero-point Energies -512.437856 Eh
Sum of electronic and thermal Energies -512.428624 Eh
Sum of electronic and thermal Enthalpies -512.427680 Eh
Sum of electronic and thermal Free Energies -512.471751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5181 1.3543 -2.9556 3.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1400 -52.9820 -61.2408 10.4910 8.0540 3.5208

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