GENERAL INFO

Title: 000120848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -881.408485973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3948 3.5149 3.1846 5.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6440 -93.4629 -88.7494 -1.5604 -1.0179 -9.7372

JOB |

Energies

Energy Value Units
SCF Done: -881.408458337 Eh
Zero-point correction 0.251626 Eh
Thermal correction to Energy 0.265876 Eh
Thermal correction to Enthalpy 0.266820 Eh
Thermal correction to Gibbs Free Energy 0.210278 Eh
Sum of electronic and zero-point Energies -881.156833 Eh
Sum of electronic and thermal Energies -881.142582 Eh
Sum of electronic and thermal Enthalpies -881.141638 Eh
Sum of electronic and thermal Free Energies -881.198180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1360 -4.6472 1.6088 5.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3411 -96.7867 -83.7289 2.6119 -1.4133 6.5409

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