GENERAL INFO

Title: 000292067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181390
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: -881.437798240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8786 -0.3353 0.0538 0.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8031 -83.1401 -92.3429 -5.4735 -1.7874 2.3852

JOB |

Energies

Energy Value Units
SCF Done: -881.437769271 Eh
Zero-point correction 0.254942 Eh
Thermal correction to Energy 0.270041 Eh
Thermal correction to Enthalpy 0.270985 Eh
Thermal correction to Gibbs Free Energy 0.210556 Eh
Sum of electronic and zero-point Energies -881.182827 Eh
Sum of electronic and thermal Energies -881.167728 Eh
Sum of electronic and thermal Enthalpies -881.166784 Eh
Sum of electronic and thermal Free Energies -881.227214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8681 0.3475 0.1137 0.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1159 -82.8337 -92.8725 -4.8290 0.7317 -0.3469

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