GENERAL INFO

Title: 000141939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -990.035913683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3454 1.1329 -2.5785 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8298 -79.5419 -92.2326 7.7214 -5.6153 0.7315

JOB |

Energies

Energy Value Units
SCF Done: -990.035960572 Eh
Zero-point correction 0.189438 Eh
Thermal correction to Energy 0.204383 Eh
Thermal correction to Enthalpy 0.205327 Eh
Thermal correction to Gibbs Free Energy 0.144743 Eh
Sum of electronic and zero-point Energies -989.846522 Eh
Sum of electronic and thermal Energies -989.831578 Eh
Sum of electronic and thermal Enthalpies -989.830633 Eh
Sum of electronic and thermal Free Energies -989.891217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8306 0.7864 1.9585 4.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6470 -77.3144 -90.3261 -3.8249 -2.8700 0.0253

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