GENERAL INFO

Title: 000200185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120280
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: -913.955555681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6155 0.6215 0.2558 3.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7864 -80.2164 -77.9175 9.5386 -4.8780 2.1533

JOB |

Energies

Energy Value Units
SCF Done: -913.955550090 Eh
Zero-point correction 0.176108 Eh
Thermal correction to Energy 0.189147 Eh
Thermal correction to Enthalpy 0.190091 Eh
Thermal correction to Gibbs Free Energy 0.136710 Eh
Sum of electronic and zero-point Energies -913.779442 Eh
Sum of electronic and thermal Energies -913.766403 Eh
Sum of electronic and thermal Enthalpies -913.765459 Eh
Sum of electronic and thermal Free Energies -913.818840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6627 0.3226 0.0705 3.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9879 -81.9335 -77.2382 9.8536 -3.7706 1.8726

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