GENERAL INFO

Title: 000097728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 1 S 2
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: -1350.99639426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6264 1.7158 0.7882 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1674 -116.6729 -99.1839 1.1133 -0.6658 -8.5792

JOB |

Energies

Energy Value Units
SCF Done: -1350.99638156 Eh
Zero-point correction 0.194882 Eh
Thermal correction to Energy 0.209149 Eh
Thermal correction to Enthalpy 0.210093 Eh
Thermal correction to Gibbs Free Energy 0.151979 Eh
Sum of electronic and zero-point Energies -1350.801500 Eh
Sum of electronic and thermal Energies -1350.787232 Eh
Sum of electronic and thermal Enthalpies -1350.786288 Eh
Sum of electronic and thermal Free Energies -1350.844403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 -1.8646 0.4019 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5469 -118.4064 -96.2701 1.7223 0.6352 3.6723

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