GENERAL INFO

Title: 000079377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51500
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: -1097.28950894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1800 -1.4683 -0.3766 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4257 -116.1979 -127.3478 12.1732 -0.6638 -3.1368

JOB |

Energies

Energy Value Units
SCF Done: -1097.28954110 Eh
Zero-point correction 0.446945 Eh
Thermal correction to Energy 0.472427 Eh
Thermal correction to Enthalpy 0.473371 Eh
Thermal correction to Gibbs Free Energy 0.386226 Eh
Sum of electronic and zero-point Energies -1096.842596 Eh
Sum of electronic and thermal Energies -1096.817114 Eh
Sum of electronic and thermal Enthalpies -1096.816170 Eh
Sum of electronic and thermal Free Energies -1096.903315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1626 -0.9466 1.2008 1.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7038 -117.7842 -126.1338 -10.1541 6.7710 -4.4447

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