GENERAL INFO

Title: 000141193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 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: -879.053470349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.4247 0.4377 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1168 -92.4653 -88.1410 0.0053 0.0038 0.3449

JOB |

Energies

Energy Value Units
SCF Done: -879.053451230 Eh
Zero-point correction 0.210337 Eh
Thermal correction to Energy 0.224074 Eh
Thermal correction to Enthalpy 0.225018 Eh
Thermal correction to Gibbs Free Energy 0.168016 Eh
Sum of electronic and zero-point Energies -878.843114 Eh
Sum of electronic and thermal Energies -878.829377 Eh
Sum of electronic and thermal Enthalpies -878.828433 Eh
Sum of electronic and thermal Free Energies -878.885435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 -0.0027 0.3024 3.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8784 -76.1163 -88.2693 0.0165 -0.9078 -0.0004

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