GENERAL INFO

Title: 000064483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1582.43815336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6872 2.1173 2.2219 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3228 -137.3104 -133.6955 -3.1937 -11.0528 4.6448

JOB |

Energies

Energy Value Units
SCF Done: -1582.43809400 Eh
Zero-point correction 0.354832 Eh
Thermal correction to Energy 0.375679 Eh
Thermal correction to Enthalpy 0.376623 Eh
Thermal correction to Gibbs Free Energy 0.303741 Eh
Sum of electronic and zero-point Energies -1582.083262 Eh
Sum of electronic and thermal Energies -1582.062415 Eh
Sum of electronic and thermal Enthalpies -1582.061471 Eh
Sum of electronic and thermal Free Energies -1582.134353 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7216 2.0034 2.3153 3.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1243 -137.5042 -133.0026 -1.4703 -9.9643 4.5252

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