GENERAL INFO

Title: 000017230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -548.401988985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7197 -2.5159 -1.3723 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5295 -52.6343 -56.8341 -1.6718 4.3720 0.6515

JOB |

Energies

Energy Value Units
SCF Done: -548.401989820 Eh
Zero-point correction 0.101190 Eh
Thermal correction to Energy 0.110271 Eh
Thermal correction to Enthalpy 0.111215 Eh
Thermal correction to Gibbs Free Energy 0.065820 Eh
Sum of electronic and zero-point Energies -548.300799 Eh
Sum of electronic and thermal Energies -548.291719 Eh
Sum of electronic and thermal Enthalpies -548.290774 Eh
Sum of electronic and thermal Free Energies -548.336169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6029 2.8218 -1.0510 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4643 -52.3747 -57.0341 -2.1160 -4.8568 -0.6511

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