GENERAL INFO

Title: 000079269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -1097.29566546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2243 -1.4030 -0.4209 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1433 -117.0411 -126.3180 -8.2308 0.6523 -5.2683

JOB |

Energies

Energy Value Units
SCF Done: -1097.29567266 Eh
Zero-point correction 0.447511 Eh
Thermal correction to Energy 0.472613 Eh
Thermal correction to Enthalpy 0.473557 Eh
Thermal correction to Gibbs Free Energy 0.387834 Eh
Sum of electronic and zero-point Energies -1096.848162 Eh
Sum of electronic and thermal Energies -1096.823060 Eh
Sum of electronic and thermal Enthalpies -1096.822116 Eh
Sum of electronic and thermal Free Energies -1096.907839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1666 -0.8996 1.2144 1.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0686 -116.3857 -127.7309 7.4433 -4.5604 -3.0224

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