GENERAL INFO

Title: 000178601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104498
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: -1395.26920829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2346 1.6627 -3.1491 3.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9525 -114.0744 -130.7378 -0.5656 -2.3138 5.2977

JOB |

Energies

Energy Value Units
SCF Done: -1395.26922722 Eh
Zero-point correction 0.364605 Eh
Thermal correction to Energy 0.384241 Eh
Thermal correction to Enthalpy 0.385186 Eh
Thermal correction to Gibbs Free Energy 0.314626 Eh
Sum of electronic and zero-point Energies -1394.904622 Eh
Sum of electronic and thermal Energies -1394.884986 Eh
Sum of electronic and thermal Enthalpies -1394.884042 Eh
Sum of electronic and thermal Free Energies -1394.954602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5363 -1.7725 -3.0513 3.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0274 -113.7265 -128.6565 -1.1402 1.8565 -6.5077

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