GENERAL INFO

Title: 000201898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121535
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: -881.411139947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5091 -0.0712 -0.6966 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4343 -80.5740 -89.1055 3.8593 -7.3549 -2.2172

JOB |

Energies

Energy Value Units
SCF Done: -881.411114508 Eh
Zero-point correction 0.253588 Eh
Thermal correction to Energy 0.268184 Eh
Thermal correction to Enthalpy 0.269128 Eh
Thermal correction to Gibbs Free Energy 0.208474 Eh
Sum of electronic and zero-point Energies -881.157527 Eh
Sum of electronic and thermal Energies -881.142930 Eh
Sum of electronic and thermal Enthalpies -881.141986 Eh
Sum of electronic and thermal Free Energies -881.202641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5174 -0.2784 0.6227 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0824 -82.9978 -86.6042 -1.7271 -7.6642 4.2928

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