GENERAL INFO

Title: 000191056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1608.41110178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5144 -0.6489 -0.3673 6.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9000 -131.4421 -116.5278 10.2206 -1.7503 6.8250

JOB |

Energies

Energy Value Units
SCF Done: -1608.41096358 Eh
Zero-point correction 0.452678 Eh
Thermal correction to Energy 0.476930 Eh
Thermal correction to Enthalpy 0.477874 Eh
Thermal correction to Gibbs Free Energy 0.397686 Eh
Sum of electronic and zero-point Energies -1607.958285 Eh
Sum of electronic and thermal Energies -1607.934033 Eh
Sum of electronic and thermal Enthalpies -1607.933089 Eh
Sum of electronic and thermal Free Energies -1608.013278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2107 -0.7201 -1.0303 7.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0816 -114.7213 -134.8683 -1.1147 -4.7758 -4.0542

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