GENERAL INFO

Title: 000029997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 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: -1493.02613704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2698 -0.4298 -0.3770 8.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3239 -105.6648 -121.7547 -10.9208 0.1122 5.4885

JOB |

Energies

Energy Value Units
SCF Done: -1493.02619873 Eh
Zero-point correction 0.407897 Eh
Thermal correction to Energy 0.433350 Eh
Thermal correction to Enthalpy 0.434294 Eh
Thermal correction to Gibbs Free Energy 0.349232 Eh
Sum of electronic and zero-point Energies -1492.618302 Eh
Sum of electronic and thermal Energies -1492.592849 Eh
Sum of electronic and thermal Enthalpies -1492.591905 Eh
Sum of electronic and thermal Free Energies -1492.676967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5839 0.6394 0.1415 8.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9175 -106.3628 -123.3399 2.4360 -3.2618 1.3289

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