GENERAL INFO

Title: 000207823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123315
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: -989.907286732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2185 -3.0850 2.8117 6.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0023 -87.0634 -85.7074 8.1457 -0.8267 2.6208

JOB |

Energies

Energy Value Units
SCF Done: -989.907294321 Eh
Zero-point correction 0.187315 Eh
Thermal correction to Energy 0.201166 Eh
Thermal correction to Enthalpy 0.202110 Eh
Thermal correction to Gibbs Free Energy 0.145945 Eh
Sum of electronic and zero-point Energies -989.719979 Eh
Sum of electronic and thermal Energies -989.706128 Eh
Sum of electronic and thermal Enthalpies -989.705184 Eh
Sum of electronic and thermal Free Energies -989.761349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4442 2.1066 3.2526 6.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2525 -84.8593 -86.6523 5.5583 1.5551 -2.6861

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