GENERAL INFO

Title: 000186320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 1 O 2 P 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: -1494.80981587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3978 0.3254 -0.6161 0.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0622 -132.9544 -131.9077 3.2039 -2.9345 6.0903

JOB |

Energies

Energy Value Units
SCF Done: -1494.80974063 Eh
Zero-point correction 0.423357 Eh
Thermal correction to Energy 0.447137 Eh
Thermal correction to Enthalpy 0.448081 Eh
Thermal correction to Gibbs Free Energy 0.368057 Eh
Sum of electronic and zero-point Energies -1494.386384 Eh
Sum of electronic and thermal Energies -1494.362604 Eh
Sum of electronic and thermal Enthalpies -1494.361659 Eh
Sum of electronic and thermal Free Energies -1494.441684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3099 0.1377 -0.7269 0.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1788 -126.5618 -139.7254 0.1294 2.3364 -1.4928

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