GENERAL INFO

Title: 000081134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -738.936430603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6552 -2.1661 1.0961 2.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8541 -72.8089 -79.2703 1.2136 -2.6538 -3.8381

JOB |

Energies

Energy Value Units
SCF Done: -738.936415629 Eh
Zero-point correction 0.143215 Eh
Thermal correction to Energy 0.155995 Eh
Thermal correction to Enthalpy 0.156939 Eh
Thermal correction to Gibbs Free Energy 0.103204 Eh
Sum of electronic and zero-point Energies -738.793201 Eh
Sum of electronic and thermal Energies -738.780421 Eh
Sum of electronic and thermal Enthalpies -738.779477 Eh
Sum of electronic and thermal Free Energies -738.833211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4357 1.8441 0.9290 2.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5854 -75.9190 -79.6582 -10.1221 0.1309 3.5588

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