GENERAL INFO

Title: 000178385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 2 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: -1542.02721074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4011 -6.5963 -1.1051 8.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0403 -123.5274 -125.4947 15.9918 10.5518 -7.3883

JOB |

Energies

Energy Value Units
SCF Done: -1542.02701698 Eh
Zero-point correction 0.315423 Eh
Thermal correction to Energy 0.336917 Eh
Thermal correction to Enthalpy 0.337861 Eh
Thermal correction to Gibbs Free Energy 0.262769 Eh
Sum of electronic and zero-point Energies -1541.711594 Eh
Sum of electronic and thermal Energies -1541.690100 Eh
Sum of electronic and thermal Enthalpies -1541.689156 Eh
Sum of electronic and thermal Free Energies -1541.764248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4793 -0.9839 1.0244 8.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8077 -110.7827 -125.8760 0.2091 12.2241 0.2340

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