GENERAL INFO

Title: 000079354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51434
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: -1097.30428918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4620 -1.0308 -0.1822 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9876 -125.5805 -124.3573 -15.4282 -2.5731 2.7258

JOB |

Energies

Energy Value Units
SCF Done: -1097.30423142 Eh
Zero-point correction 0.447575 Eh
Thermal correction to Energy 0.471838 Eh
Thermal correction to Enthalpy 0.472782 Eh
Thermal correction to Gibbs Free Energy 0.385924 Eh
Sum of electronic and zero-point Energies -1096.856656 Eh
Sum of electronic and thermal Energies -1096.832394 Eh
Sum of electronic and thermal Enthalpies -1096.831450 Eh
Sum of electronic and thermal Free Energies -1096.918307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4503 -0.9850 -0.3993 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8570 -127.0133 -123.3923 -14.4670 -5.7082 2.0657

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