GENERAL INFO

Title: 000079301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -883.789331666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4007 0.6643 0.0823 5.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1232 -92.0264 -88.7553 7.6539 0.8901 -0.2118

JOB |

Energies

Energy Value Units
SCF Done: -883.789340955 Eh
Zero-point correction 0.297305 Eh
Thermal correction to Energy 0.314819 Eh
Thermal correction to Enthalpy 0.315763 Eh
Thermal correction to Gibbs Free Energy 0.248670 Eh
Sum of electronic and zero-point Energies -883.492036 Eh
Sum of electronic and thermal Energies -883.474522 Eh
Sum of electronic and thermal Enthalpies -883.473578 Eh
Sum of electronic and thermal Free Energies -883.540671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3857 -0.7814 0.0185 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1440 -92.5269 -88.7380 9.1642 -0.1274 0.0029

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