GENERAL INFO

Title: 000161357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1523.78984844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3860 4.2840 -1.0342 4.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7967 -114.9832 -131.7285 15.4120 -1.5220 1.6669

JOB |

Energies

Energy Value Units
SCF Done: -1523.78976699 Eh
Zero-point correction 0.281134 Eh
Thermal correction to Energy 0.303157 Eh
Thermal correction to Enthalpy 0.304101 Eh
Thermal correction to Gibbs Free Energy 0.225783 Eh
Sum of electronic and zero-point Energies -1523.508633 Eh
Sum of electronic and thermal Energies -1523.486610 Eh
Sum of electronic and thermal Enthalpies -1523.485666 Eh
Sum of electronic and thermal Free Energies -1523.563984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5096 -4.2485 -1.1247 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2453 -113.9166 -131.6487 17.4072 0.6947 -1.5466

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