GENERAL INFO

Title: 000215560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO4PS
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: -1448.87752541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5673 -1.9385 0.3520 4.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2146 -113.3811 -113.3895 8.6316 -1.9717 9.8292

JOB |

Energies

Energy Value Units
SCF Done: -1448.87757658 Eh
Zero-point correction 0.292389 Eh
Thermal correction to Energy 0.314159 Eh
Thermal correction to Enthalpy 0.315103 Eh
Thermal correction to Gibbs Free Energy 0.236528 Eh
Sum of electronic and zero-point Energies -1448.585187 Eh
Sum of electronic and thermal Energies -1448.563417 Eh
Sum of electronic and thermal Enthalpies -1448.562473 Eh
Sum of electronic and thermal Free Energies -1448.641049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6221 1.6287 -0.9212 4.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9871 -108.1266 -119.0501 -8.8725 5.0362 8.3879

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