GENERAL INFO

Title: 000178618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 2 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: -1351.52410961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3350 -3.3833 -1.0227 4.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3977 -99.1107 -112.5725 -0.6878 -7.4352 -12.9915

JOB |

Energies

Energy Value Units
SCF Done: -1351.52409521 Eh
Zero-point correction 0.266157 Eh
Thermal correction to Energy 0.287265 Eh
Thermal correction to Enthalpy 0.288209 Eh
Thermal correction to Gibbs Free Energy 0.214396 Eh
Sum of electronic and zero-point Energies -1351.257938 Eh
Sum of electronic and thermal Energies -1351.236830 Eh
Sum of electronic and thermal Enthalpies -1351.235886 Eh
Sum of electronic and thermal Free Energies -1351.309699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6226 1.4612 0.3331 4.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5030 -98.9703 -108.1789 3.4760 13.7675 -8.1420

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