GENERAL INFO

Title: 000052370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33966
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: -1105.46928742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9035 0.1779 1.3290 1.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9605 -103.7848 -112.5718 -6.8212 11.1692 5.1178

JOB |

Energies

Energy Value Units
SCF Done: -1105.46928960 Eh
Zero-point correction 0.232096 Eh
Thermal correction to Energy 0.248019 Eh
Thermal correction to Enthalpy 0.248963 Eh
Thermal correction to Gibbs Free Energy 0.186162 Eh
Sum of electronic and zero-point Energies -1105.237194 Eh
Sum of electronic and thermal Energies -1105.221271 Eh
Sum of electronic and thermal Enthalpies -1105.220327 Eh
Sum of electronic and thermal Free Energies -1105.283127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8835 -0.2860 -1.3236 1.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3377 -102.8441 -113.4504 6.6721 -10.8858 4.1544

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