GENERAL INFO

Title: 000217557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NS
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: -1040.81889230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2713 -1.5388 1.3519 2.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3772 -112.8969 -121.0138 10.8946 -10.5581 1.8691

JOB |

Energies

Energy Value Units
SCF Done: -1040.81866469 Eh
Zero-point correction 0.415392 Eh
Thermal correction to Energy 0.433873 Eh
Thermal correction to Enthalpy 0.434817 Eh
Thermal correction to Gibbs Free Energy 0.366317 Eh
Sum of electronic and zero-point Energies -1040.403273 Eh
Sum of electronic and thermal Energies -1040.384792 Eh
Sum of electronic and thermal Enthalpies -1040.383848 Eh
Sum of electronic and thermal Free Energies -1040.452348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3380 1.7137 -1.0426 2.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5001 -113.0632 -119.3910 -11.6624 7.9390 2.2571

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