GENERAL INFO

Title: 000298522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4
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: -741.086691614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8194 5.1884 -0.0008 8.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8927 -77.6883 -87.2870 5.8161 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -741.086691221 Eh
Zero-point correction 0.174368 Eh
Thermal correction to Energy 0.186833 Eh
Thermal correction to Enthalpy 0.187777 Eh
Thermal correction to Gibbs Free Energy 0.135686 Eh
Sum of electronic and zero-point Energies -740.912323 Eh
Sum of electronic and thermal Energies -740.899858 Eh
Sum of electronic and thermal Enthalpies -740.898914 Eh
Sum of electronic and thermal Free Energies -740.951005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8350 5.1678 0.0008 8.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5718 -78.2937 -87.2870 -6.0561 -0.0001 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License