GENERAL INFO

Title: 000180539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 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: -1618.31740343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4702 -1.0568 -3.0307 4.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9521 -121.1534 -133.6397 -6.0154 -4.0925 -3.5435

JOB |

Energies

Energy Value Units
SCF Done: -1618.31731246 Eh
Zero-point correction 0.323759 Eh
Thermal correction to Energy 0.348612 Eh
Thermal correction to Enthalpy 0.349556 Eh
Thermal correction to Gibbs Free Energy 0.265162 Eh
Sum of electronic and zero-point Energies -1617.993554 Eh
Sum of electronic and thermal Energies -1617.968701 Eh
Sum of electronic and thermal Enthalpies -1617.967757 Eh
Sum of electronic and thermal Free Energies -1618.052150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3796 2.0318 2.6081 4.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5748 -122.9460 -130.5643 7.3787 1.6052 -5.7732

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