GENERAL INFO

Title: 000051760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 1 O 2 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: -1299.75382116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4899 0.7781 1.2476 1.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4987 -106.2642 -99.9207 -3.0080 0.9238 -5.4862

JOB |

Energies

Energy Value Units
SCF Done: -1299.75383062 Eh
Zero-point correction 0.303905 Eh
Thermal correction to Energy 0.324247 Eh
Thermal correction to Enthalpy 0.325192 Eh
Thermal correction to Gibbs Free Energy 0.253765 Eh
Sum of electronic and zero-point Energies -1299.449926 Eh
Sum of electronic and thermal Energies -1299.429583 Eh
Sum of electronic and thermal Enthalpies -1299.428639 Eh
Sum of electronic and thermal Free Energies -1299.500065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6704 -0.8467 1.1113 1.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1593 -108.9630 -98.5230 -1.1751 -2.0537 3.8448

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