GENERAL INFO

Title: 000042617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29789
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: -740.175971721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0708 -2.5528 0.9282 2.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1683 -73.5212 -84.3665 11.0521 8.5290 11.0377

JOB |

Energies

Energy Value Units
SCF Done: -740.175969500 Eh
Zero-point correction 0.166752 Eh
Thermal correction to Energy 0.180259 Eh
Thermal correction to Enthalpy 0.181203 Eh
Thermal correction to Gibbs Free Energy 0.124581 Eh
Sum of electronic and zero-point Energies -740.009218 Eh
Sum of electronic and thermal Energies -739.995710 Eh
Sum of electronic and thermal Enthalpies -739.994766 Eh
Sum of electronic and thermal Free Energies -740.051388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1081 2.5508 -0.8889 2.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3176 -75.2627 -84.5563 -11.6812 -9.5907 10.3696

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