GENERAL INFO

Title: 000017434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 O 5 P 1 S 2
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: -1960.06010739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5046 1.7330 2.2902 4.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7246 -125.7451 -127.4171 6.8774 6.3064 -8.3500

JOB |

Energies

Energy Value Units
SCF Done: -1960.06016073 Eh
Zero-point correction 0.302668 Eh
Thermal correction to Energy 0.328116 Eh
Thermal correction to Enthalpy 0.329060 Eh
Thermal correction to Gibbs Free Energy 0.241482 Eh
Sum of electronic and zero-point Energies -1959.757493 Eh
Sum of electronic and thermal Energies -1959.732045 Eh
Sum of electronic and thermal Enthalpies -1959.731101 Eh
Sum of electronic and thermal Free Energies -1959.818679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7037 1.7636 3.1780 4.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8261 -125.3669 -135.8751 -14.0611 -8.1527 -4.6114

Report data Creative Commons License
This HTML file Creative Commons License