GENERAL INFO

Title: 000208257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1104.32859128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8745 -1.4236 2.4066 4.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8028 -110.2670 -109.2828 -5.8301 2.3373 6.6844

JOB |

Energies

Energy Value Units
SCF Done: -1104.32861828 Eh
Zero-point correction 0.221091 Eh
Thermal correction to Energy 0.236922 Eh
Thermal correction to Enthalpy 0.237866 Eh
Thermal correction to Gibbs Free Energy 0.178439 Eh
Sum of electronic and zero-point Energies -1104.107527 Eh
Sum of electronic and thermal Energies -1104.091697 Eh
Sum of electronic and thermal Enthalpies -1104.090753 Eh
Sum of electronic and thermal Free Energies -1104.150179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9471 1.7609 2.0365 4.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2895 -112.3299 -106.5635 -6.3026 -1.5614 -5.8321

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