GENERAL INFO

Title: 000084885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -816.399744270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4763 0.7564 -0.9027 1.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2116 -84.8577 -95.2952 10.8582 3.5968 -6.3189

JOB |

Energies

Energy Value Units
SCF Done: -816.399722014 Eh
Zero-point correction 0.179034 Eh
Thermal correction to Energy 0.193139 Eh
Thermal correction to Enthalpy 0.194083 Eh
Thermal correction to Gibbs Free Energy 0.137301 Eh
Sum of electronic and zero-point Energies -816.220688 Eh
Sum of electronic and thermal Energies -816.206583 Eh
Sum of electronic and thermal Enthalpies -816.205639 Eh
Sum of electronic and thermal Free Energies -816.262421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4826 -0.8528 -0.8009 1.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2641 -84.6895 -96.4832 10.4918 -3.7764 5.8867

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