GENERAL INFO

Title: 000069710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -913.945680582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6413 -1.5065 -1.5005 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8503 -71.4580 -80.3966 5.3164 -4.3910 2.7576

JOB |

Energies

Energy Value Units
SCF Done: -913.945672197 Eh
Zero-point correction 0.176954 Eh
Thermal correction to Energy 0.190477 Eh
Thermal correction to Enthalpy 0.191421 Eh
Thermal correction to Gibbs Free Energy 0.136367 Eh
Sum of electronic and zero-point Energies -913.768718 Eh
Sum of electronic and thermal Energies -913.755195 Eh
Sum of electronic and thermal Enthalpies -913.754251 Eh
Sum of electronic and thermal Free Energies -913.809305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5826 1.6082 1.4973 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8402 -73.3746 -80.6694 -6.2751 2.4818 3.6354

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