GENERAL INFO

Title: 000013689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 1 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: -1691.97500961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0081 -0.6310 4.8752 6.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3180 -102.5830 -118.4658 3.0213 4.7690 -1.4725

JOB |

Energies

Energy Value Units
SCF Done: -1691.97495473 Eh
Zero-point correction 0.210955 Eh
Thermal correction to Energy 0.229086 Eh
Thermal correction to Enthalpy 0.230031 Eh
Thermal correction to Gibbs Free Energy 0.161451 Eh
Sum of electronic and zero-point Energies -1691.763999 Eh
Sum of electronic and thermal Energies -1691.745868 Eh
Sum of electronic and thermal Enthalpies -1691.744924 Eh
Sum of electronic and thermal Free Energies -1691.813504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1369 -0.0562 -4.8072 6.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9739 -103.2706 -116.3011 -4.4270 -5.6316 -3.7940

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