GENERAL INFO

Title: 000070845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 3 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: -1180.42168940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3458 6.8143 -0.9617 6.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5439 -128.9137 -107.6525 -12.5398 14.0628 5.2954

JOB |

Energies

Energy Value Units
SCF Done: -1180.42169007 Eh
Zero-point correction 0.230344 Eh
Thermal correction to Energy 0.248397 Eh
Thermal correction to Enthalpy 0.249342 Eh
Thermal correction to Gibbs Free Energy 0.179307 Eh
Sum of electronic and zero-point Energies -1180.191346 Eh
Sum of electronic and thermal Energies -1180.173293 Eh
Sum of electronic and thermal Enthalpies -1180.172348 Eh
Sum of electronic and thermal Free Energies -1180.242383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2665 6.8320 0.8543 6.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5058 -129.3645 -108.5807 9.4211 12.7242 -6.1642

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