GENERAL INFO

Title: 000263621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NS
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: -879.044405325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7003 0.0126 0.1876 0.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4336 -83.9274 -88.4270 0.8882 0.0576 1.3484

JOB |

Energies

Energy Value Units
SCF Done: -879.044402995 Eh
Zero-point correction 0.211224 Eh
Thermal correction to Energy 0.223594 Eh
Thermal correction to Enthalpy 0.224538 Eh
Thermal correction to Gibbs Free Energy 0.171950 Eh
Sum of electronic and zero-point Energies -878.833179 Eh
Sum of electronic and thermal Energies -878.820809 Eh
Sum of electronic and thermal Enthalpies -878.819865 Eh
Sum of electronic and thermal Free Energies -878.872453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6920 0.0627 0.2095 0.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9729 -83.5273 -88.7109 1.1905 0.7688 0.3816

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