GENERAL INFO

Title: 000135491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68898
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: -1259.31534225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9870 2.2186 -2.3131 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1150 -94.2888 -99.8632 -1.7106 3.4551 6.8160

JOB |

Energies

Energy Value Units
SCF Done: -1259.31531782 Eh
Zero-point correction 0.258801 Eh
Thermal correction to Energy 0.275381 Eh
Thermal correction to Enthalpy 0.276325 Eh
Thermal correction to Gibbs Free Energy 0.213578 Eh
Sum of electronic and zero-point Energies -1259.056517 Eh
Sum of electronic and thermal Energies -1259.039937 Eh
Sum of electronic and thermal Enthalpies -1259.038992 Eh
Sum of electronic and thermal Free Energies -1259.101740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9197 2.0771 -2.4954 3.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3243 -93.7641 -100.8651 -0.5758 2.1800 6.6348

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