GENERAL INFO

Title: 000269184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO5
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: -931.729785310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1523 1.1505 -1.1078 1.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6602 -94.2411 -109.5834 -10.5187 -4.2662 -4.6292

JOB |

Energies

Energy Value Units
SCF Done: -931.729795171 Eh
Zero-point correction 0.219027 Eh
Thermal correction to Energy 0.236099 Eh
Thermal correction to Enthalpy 0.237043 Eh
Thermal correction to Gibbs Free Energy 0.172027 Eh
Sum of electronic and zero-point Energies -931.510769 Eh
Sum of electronic and thermal Energies -931.493697 Eh
Sum of electronic and thermal Enthalpies -931.492752 Eh
Sum of electronic and thermal Free Energies -931.557768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0777 1.3092 -1.0016 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3202 -96.2359 -110.1514 -11.5437 -3.9454 -5.1718

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