GENERAL INFO

Title: 000207723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1491.46939368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1036 0.6557 4.9736 5.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9262 -122.1274 -136.9518 -1.0556 -21.7046 -1.6461

JOB |

Energies

Energy Value Units
SCF Done: -1491.46930602 Eh
Zero-point correction 0.370271 Eh
Thermal correction to Energy 0.395711 Eh
Thermal correction to Enthalpy 0.396655 Eh
Thermal correction to Gibbs Free Energy 0.308825 Eh
Sum of electronic and zero-point Energies -1491.099035 Eh
Sum of electronic and thermal Energies -1491.073595 Eh
Sum of electronic and thermal Enthalpies -1491.072651 Eh
Sum of electronic and thermal Free Energies -1491.160481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0360 -3.1153 -3.9677 5.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0834 -127.6892 -133.0631 10.2533 16.1289 -7.9902

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