GENERAL INFO

Title: 000198110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 3 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: -1941.12026405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6939 -0.9795 1.2101 2.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6783 -123.8537 -149.3159 9.5060 0.5926 -5.5219

JOB |

Energies

Energy Value Units
SCF Done: -1941.12017830 Eh
Zero-point correction 0.319545 Eh
Thermal correction to Energy 0.344136 Eh
Thermal correction to Enthalpy 0.345080 Eh
Thermal correction to Gibbs Free Energy 0.261084 Eh
Sum of electronic and zero-point Energies -1940.800634 Eh
Sum of electronic and thermal Energies -1940.776042 Eh
Sum of electronic and thermal Enthalpies -1940.775098 Eh
Sum of electronic and thermal Free Energies -1940.859094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5981 -1.4449 -0.8048 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2731 -125.2296 -150.6769 -9.4371 0.5835 0.8841

Report data Creative Commons License
This HTML file Creative Commons License