GENERAL INFO

Title: 000094891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 5 S 1
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: -1329.43875425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7578 0.5714 -1.8091 2.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9345 -130.3774 -130.2393 11.8504 3.4412 -7.7086

JOB |

Energies

Energy Value Units
SCF Done: -1329.43877240 Eh
Zero-point correction 0.215647 Eh
Thermal correction to Energy 0.234940 Eh
Thermal correction to Enthalpy 0.235884 Eh
Thermal correction to Gibbs Free Energy 0.164449 Eh
Sum of electronic and zero-point Energies -1329.223125 Eh
Sum of electronic and thermal Energies -1329.203832 Eh
Sum of electronic and thermal Enthalpies -1329.202888 Eh
Sum of electronic and thermal Free Energies -1329.274323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7411 -0.4597 -1.8567 2.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4014 -133.0149 -128.6568 9.9471 -1.6743 7.3024

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