GENERAL INFO

Title: 000135963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 2 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: -1105.26593874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7358 6.0494 -3.1251 6.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8228 -113.9068 -104.1346 4.0185 -5.4374 7.6290

JOB |

Energies

Energy Value Units
SCF Done: -1105.26588875 Eh
Zero-point correction 0.227661 Eh
Thermal correction to Energy 0.243883 Eh
Thermal correction to Enthalpy 0.244828 Eh
Thermal correction to Gibbs Free Energy 0.182404 Eh
Sum of electronic and zero-point Energies -1105.038228 Eh
Sum of electronic and thermal Energies -1105.022005 Eh
Sum of electronic and thermal Enthalpies -1105.021061 Eh
Sum of electronic and thermal Free Energies -1105.083485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0573 5.9359 3.4156 6.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1427 -110.0631 -104.3305 -5.2006 -6.4526 -6.5958

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