GENERAL INFO

Title: 000178622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1259.31412614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4036 2.1206 0.4316 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8642 -85.5516 -102.3742 -4.6224 0.5382 -1.4472

JOB |

Energies

Energy Value Units
SCF Done: -1259.31404405 Eh
Zero-point correction 0.256817 Eh
Thermal correction to Energy 0.274233 Eh
Thermal correction to Enthalpy 0.275177 Eh
Thermal correction to Gibbs Free Energy 0.208927 Eh
Sum of electronic and zero-point Energies -1259.057227 Eh
Sum of electronic and thermal Energies -1259.039811 Eh
Sum of electronic and thermal Enthalpies -1259.038867 Eh
Sum of electronic and thermal Free Energies -1259.105117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 -3.5101 -0.6829 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9303 -88.9469 -102.6621 3.6568 0.6062 0.2607

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