GENERAL INFO

Title: 000241008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148213
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: -879.037299014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9414 -0.2237 0.0732 1.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3913 -82.3875 -88.4279 -2.5594 1.2325 1.7590

JOB |

Energies

Energy Value Units
SCF Done: -879.037304356 Eh
Zero-point correction 0.211986 Eh
Thermal correction to Energy 0.224098 Eh
Thermal correction to Enthalpy 0.225042 Eh
Thermal correction to Gibbs Free Energy 0.172680 Eh
Sum of electronic and zero-point Energies -878.825318 Eh
Sum of electronic and thermal Energies -878.813206 Eh
Sum of electronic and thermal Enthalpies -878.812262 Eh
Sum of electronic and thermal Free Energies -878.864625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9289 0.3050 -0.1027 1.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6923 -82.0904 -88.3614 3.4257 -1.6861 1.6574

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