GENERAL INFO

Title: 000035754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 O 4 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: -1486.91976963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7478 2.0910 -1.1823 4.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0212 -112.0490 -125.1475 -4.4094 -7.2463 0.3752

JOB |

Energies

Energy Value Units
SCF Done: -1486.91967582 Eh
Zero-point correction 0.295966 Eh
Thermal correction to Energy 0.319034 Eh
Thermal correction to Enthalpy 0.319978 Eh
Thermal correction to Gibbs Free Energy 0.240429 Eh
Sum of electronic and zero-point Energies -1486.623710 Eh
Sum of electronic and thermal Energies -1486.600642 Eh
Sum of electronic and thermal Enthalpies -1486.599698 Eh
Sum of electronic and thermal Free Energies -1486.679247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7096 -0.5585 2.3942 4.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8954 -118.4686 -118.9784 9.2698 1.6064 -6.0356

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