GENERAL INFO

Title: 000022079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 3 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: -1543.17713959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3739 -0.7225 -0.9386 1.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0821 -109.9103 -136.9352 3.4243 0.4017 0.0523

JOB |

Energies

Energy Value Units
SCF Done: -1543.17710614 Eh
Zero-point correction 0.320479 Eh
Thermal correction to Energy 0.344309 Eh
Thermal correction to Enthalpy 0.345253 Eh
Thermal correction to Gibbs Free Energy 0.262786 Eh
Sum of electronic and zero-point Energies -1542.856627 Eh
Sum of electronic and thermal Energies -1542.832797 Eh
Sum of electronic and thermal Enthalpies -1542.831853 Eh
Sum of electronic and thermal Free Energies -1542.914320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 -0.7525 -0.9182 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3033 -109.8418 -136.8587 2.8573 0.5338 0.7190

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