GENERAL INFO

Title: 000187972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 5
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: -740.233540290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7755 -1.0839 2.1099 8.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7085 -79.2173 -81.3199 -9.0312 1.1645 1.5558

JOB |

Energies

Energy Value Units
SCF Done: -740.233522962 Eh
Zero-point correction 0.168112 Eh
Thermal correction to Energy 0.181281 Eh
Thermal correction to Enthalpy 0.182225 Eh
Thermal correction to Gibbs Free Energy 0.126671 Eh
Sum of electronic and zero-point Energies -740.065411 Eh
Sum of electronic and thermal Energies -740.052242 Eh
Sum of electronic and thermal Enthalpies -740.051298 Eh
Sum of electronic and thermal Free Energies -740.106852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7207 1.4773 2.0728 8.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3541 -79.2778 -80.8488 -8.1416 -0.2575 -1.7060

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