GENERAL INFO

Title: 000178382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 2 O 1 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: -1395.26420667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 2.2159 -1.3280 2.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4920 -113.1685 -128.5540 -2.7980 1.9680 1.6009

JOB |

Energies

Energy Value Units
SCF Done: -1395.26418984 Eh
Zero-point correction 0.363525 Eh
Thermal correction to Energy 0.382486 Eh
Thermal correction to Enthalpy 0.383430 Eh
Thermal correction to Gibbs Free Energy 0.315038 Eh
Sum of electronic and zero-point Energies -1394.900665 Eh
Sum of electronic and thermal Energies -1394.881704 Eh
Sum of electronic and thermal Enthalpies -1394.880760 Eh
Sum of electronic and thermal Free Energies -1394.949152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3230 2.1318 -1.3457 2.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4457 -113.0579 -128.6865 1.6179 0.6649 3.0315

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