GENERAL INFO

Title: 000115642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.92491465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.5746 -0.0004 3.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1420 -91.1888 -100.4308 -0.0001 -1.8997 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1135.92493260 Eh
Zero-point correction 0.482932 Eh
Thermal correction to Energy 0.505645 Eh
Thermal correction to Enthalpy 0.506589 Eh
Thermal correction to Gibbs Free Energy 0.433000 Eh
Sum of electronic and zero-point Energies -1135.442001 Eh
Sum of electronic and thermal Energies -1135.419288 Eh
Sum of electronic and thermal Enthalpies -1135.418343 Eh
Sum of electronic and thermal Free Energies -1135.491932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.5007 0.0000 3.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3108 -91.2430 -100.2628 0.0001 3.7022 0.0007

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