GENERAL INFO

Title: 000240045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO5
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: -777.016267939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8031 -4.8212 2.2414 6.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1526 -81.8286 -87.5822 -0.4446 -0.5319 5.0165

JOB |

Energies

Energy Value Units
SCF Done: -777.016278621 Eh
Zero-point correction 0.148858 Eh
Thermal correction to Energy 0.162632 Eh
Thermal correction to Enthalpy 0.163576 Eh
Thermal correction to Gibbs Free Energy 0.107310 Eh
Sum of electronic and zero-point Energies -776.867421 Eh
Sum of electronic and thermal Energies -776.853647 Eh
Sum of electronic and thermal Enthalpies -776.852703 Eh
Sum of electronic and thermal Free Energies -776.908968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8491 4.6083 -2.5840 6.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3583 -80.7193 -88.7200 0.4713 0.8751 4.7187

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