GENERAL INFO

Title: 000189602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1179.24217771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9584 -1.1263 5.0381 8.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9716 -106.6392 -118.5725 3.5416 8.2335 7.9816

JOB |

Energies

Energy Value Units
SCF Done: -1179.24215006 Eh
Zero-point correction 0.210859 Eh
Thermal correction to Energy 0.226897 Eh
Thermal correction to Enthalpy 0.227842 Eh
Thermal correction to Gibbs Free Energy 0.165379 Eh
Sum of electronic and zero-point Energies -1179.031291 Eh
Sum of electronic and thermal Energies -1179.015253 Eh
Sum of electronic and thermal Enthalpies -1179.014309 Eh
Sum of electronic and thermal Free Energies -1179.076771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9134 -0.3360 -5.2102 8.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2720 -104.8170 -120.2035 -5.3430 6.2176 -5.6905

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