GENERAL INFO

Title: 000201064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 4 P 1 S 3
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: -2280.32012795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2214 0.7165 4.9427 5.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4608 -129.6790 -138.5531 -5.2089 -1.2035 -0.4981

JOB |

Energies

Energy Value Units
SCF Done: -2280.32008292 Eh
Zero-point correction 0.253568 Eh
Thermal correction to Energy 0.278039 Eh
Thermal correction to Enthalpy 0.278983 Eh
Thermal correction to Gibbs Free Energy 0.194053 Eh
Sum of electronic and zero-point Energies -2280.066515 Eh
Sum of electronic and thermal Energies -2280.042044 Eh
Sum of electronic and thermal Enthalpies -2280.041100 Eh
Sum of electronic and thermal Free Energies -2280.126030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7739 -0.6523 5.1287 5.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3812 -131.3270 -138.5279 -10.3089 5.7370 1.2452

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