GENERAL INFO

Title: 000077347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48122
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: -1180.42019445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7621 6.9773 1.9394 7.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5356 -131.9981 -100.9289 12.5738 2.0339 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -1180.42019357 Eh
Zero-point correction 0.230640 Eh
Thermal correction to Energy 0.248580 Eh
Thermal correction to Enthalpy 0.249524 Eh
Thermal correction to Gibbs Free Energy 0.181313 Eh
Sum of electronic and zero-point Energies -1180.189554 Eh
Sum of electronic and thermal Energies -1180.171614 Eh
Sum of electronic and thermal Enthalpies -1180.170670 Eh
Sum of electronic and thermal Free Energies -1180.238880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 6.9013 -1.9258 7.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6292 -131.1735 -101.0017 -11.6452 1.9172 -0.1482

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