GENERAL INFO

Title: 000245702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NS
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: -881.406188584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7963 0.7149 -1.4846 2.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8510 -87.5295 -86.6278 -3.3184 1.0369 1.7406

JOB |

Energies

Energy Value Units
SCF Done: -881.406183885 Eh
Zero-point correction 0.254108 Eh
Thermal correction to Energy 0.267953 Eh
Thermal correction to Enthalpy 0.268897 Eh
Thermal correction to Gibbs Free Energy 0.212328 Eh
Sum of electronic and zero-point Energies -881.152076 Eh
Sum of electronic and thermal Energies -881.138231 Eh
Sum of electronic and thermal Enthalpies -881.137287 Eh
Sum of electronic and thermal Free Energies -881.193856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6074 1.6509 -0.7952 2.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4649 -87.2568 -87.6342 1.1535 -0.1389 2.3433

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