GENERAL INFO

Title: 000217077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N2O5PS2
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: -2014.04536347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8075 3.4892 3.2413 6.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8910 -136.0085 -147.3848 2.7450 -0.4832 -2.3003

JOB |

Energies

Energy Value Units
SCF Done: -2014.04536733 Eh
Zero-point correction 0.294351 Eh
Thermal correction to Energy 0.319161 Eh
Thermal correction to Enthalpy 0.320105 Eh
Thermal correction to Gibbs Free Energy 0.234567 Eh
Sum of electronic and zero-point Energies -2013.751016 Eh
Sum of electronic and thermal Energies -2013.726207 Eh
Sum of electronic and thermal Enthalpies -2013.725262 Eh
Sum of electronic and thermal Free Energies -2013.810800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0005 1.0229 4.4875 6.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4822 -138.4644 -146.0932 -0.6749 3.6690 4.6103

Report data Creative Commons License
This HTML file Creative Commons License