GENERAL INFO

Title: 000195007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -988.942110953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 1.8364 3.1364 4.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4996 -83.9930 -84.3395 -3.2005 14.7871 -0.9088

JOB |

Energies

Energy Value Units
SCF Done: -988.942103757 Eh
Zero-point correction 0.180066 Eh
Thermal correction to Energy 0.194391 Eh
Thermal correction to Enthalpy 0.195335 Eh
Thermal correction to Gibbs Free Energy 0.138295 Eh
Sum of electronic and zero-point Energies -988.762038 Eh
Sum of electronic and thermal Energies -988.747713 Eh
Sum of electronic and thermal Enthalpies -988.746768 Eh
Sum of electronic and thermal Free Energies -988.803808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4302 0.5850 3.6472 4.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6975 -83.3931 -85.5361 -8.6170 11.9856 -0.0756

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