GENERAL INFO

Title: 000080596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 2 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: -1018.78774216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1843 -1.4504 0.3173 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1311 -103.5597 -113.9142 -10.2499 -1.6476 3.3240

JOB |

Energies

Energy Value Units
SCF Done: -1018.78762464 Eh
Zero-point correction 0.390695 Eh
Thermal correction to Energy 0.412682 Eh
Thermal correction to Enthalpy 0.413626 Eh
Thermal correction to Gibbs Free Energy 0.334910 Eh
Sum of electronic and zero-point Energies -1018.396930 Eh
Sum of electronic and thermal Energies -1018.374943 Eh
Sum of electronic and thermal Enthalpies -1018.373999 Eh
Sum of electronic and thermal Free Energies -1018.452715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1614 -0.8914 1.2097 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4295 -105.3506 -112.5397 -8.8980 5.5021 -4.5874

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