GENERAL INFO

Title: 000255976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO4
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: -740.027590779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9792 3.3850 0.0141 7.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7404 -90.9152 -88.1592 -0.8798 -0.1801 0.1737

JOB |

Energies

Energy Value Units
SCF Done: -740.027594750 Eh
Zero-point correction 0.153597 Eh
Thermal correction to Energy 0.166212 Eh
Thermal correction to Enthalpy 0.167157 Eh
Thermal correction to Gibbs Free Energy 0.113949 Eh
Sum of electronic and zero-point Energies -739.873998 Eh
Sum of electronic and thermal Energies -739.861382 Eh
Sum of electronic and thermal Enthalpies -739.860438 Eh
Sum of electronic and thermal Free Energies -739.913645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0326 -3.2723 0.0434 7.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3833 -91.0045 -88.1704 -1.4546 0.0127 -0.0746

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