GENERAL INFO

Title: 000208157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 2 O 5 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: -1616.17604577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2929 -1.1984 2.0860 4.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7655 -141.3438 -128.4731 -21.5153 7.1347 -5.0074

JOB |

Energies

Energy Value Units
SCF Done: -1616.17606339 Eh
Zero-point correction 0.297908 Eh
Thermal correction to Energy 0.320558 Eh
Thermal correction to Enthalpy 0.321503 Eh
Thermal correction to Gibbs Free Energy 0.241032 Eh
Sum of electronic and zero-point Energies -1615.878155 Eh
Sum of electronic and thermal Energies -1615.855505 Eh
Sum of electronic and thermal Enthalpies -1615.854561 Eh
Sum of electronic and thermal Free Energies -1615.935031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3837 -0.9790 -2.0552 4.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5343 -141.6563 -126.6986 20.3304 8.2116 4.8148

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