GENERAL INFO

Title: 000124240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 1 O 1 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: -1155.24190396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0899 0.8329 -0.3281 3.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0656 -124.9267 -132.0640 -0.4497 1.4379 8.5696

JOB |

Energies

Energy Value Units
SCF Done: -1155.24172132 Eh
Zero-point correction 0.444308 Eh
Thermal correction to Energy 0.467349 Eh
Thermal correction to Enthalpy 0.468293 Eh
Thermal correction to Gibbs Free Energy 0.387552 Eh
Sum of electronic and zero-point Energies -1154.797413 Eh
Sum of electronic and thermal Energies -1154.774372 Eh
Sum of electronic and thermal Enthalpies -1154.773428 Eh
Sum of electronic and thermal Free Energies -1154.854169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1297 -0.7052 -0.2517 3.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9840 -127.4611 -129.7452 1.3755 -1.2210 -9.3127

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