GENERAL INFO

Title: 000192505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -700.977948149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7300 5.2576 1.3585 5.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8884 -69.6665 -77.6872 -7.1778 -1.0853 -1.2704

JOB |

Energies

Energy Value Units
SCF Done: -700.977942576 Eh
Zero-point correction 0.137941 Eh
Thermal correction to Energy 0.151251 Eh
Thermal correction to Enthalpy 0.152195 Eh
Thermal correction to Gibbs Free Energy 0.095894 Eh
Sum of electronic and zero-point Energies -700.840002 Eh
Sum of electronic and thermal Energies -700.826692 Eh
Sum of electronic and thermal Enthalpies -700.825747 Eh
Sum of electronic and thermal Free Energies -700.882048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7026 5.4377 0.1178 5.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1732 -70.9510 -76.1284 7.5370 -1.1716 2.4077

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