GENERAL INFO

Title: 000081799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 4 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: -1308.46372927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7883 4.0200 -1.4564 8.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7115 -136.5813 -117.7015 -3.4190 0.9184 7.9922

JOB |

Energies

Energy Value Units
SCF Done: -1308.46369350 Eh
Zero-point correction 0.209261 Eh
Thermal correction to Energy 0.226791 Eh
Thermal correction to Enthalpy 0.227736 Eh
Thermal correction to Gibbs Free Energy 0.160128 Eh
Sum of electronic and zero-point Energies -1308.254432 Eh
Sum of electronic and thermal Energies -1308.236902 Eh
Sum of electronic and thermal Enthalpies -1308.235958 Eh
Sum of electronic and thermal Free Energies -1308.303566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8862 -4.1169 0.0059 8.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1032 -138.9598 -114.7751 4.2559 -0.0563 0.2564

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