GENERAL INFO

Title: 000207727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1334.46565243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6975 -0.5267 -5.2286 5.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5103 -95.4688 -112.0695 0.5374 -9.5610 -1.4587

JOB |

Energies

Energy Value Units
SCF Done: -1334.46553907 Eh
Zero-point correction 0.258529 Eh
Thermal correction to Energy 0.277565 Eh
Thermal correction to Enthalpy 0.278509 Eh
Thermal correction to Gibbs Free Energy 0.208431 Eh
Sum of electronic and zero-point Energies -1334.207010 Eh
Sum of electronic and thermal Energies -1334.187974 Eh
Sum of electronic and thermal Enthalpies -1334.187030 Eh
Sum of electronic and thermal Free Energies -1334.257108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6417 -3.1230 -4.2487 5.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8042 -100.8712 -107.8568 -2.8400 -6.6485 -8.3357

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