GENERAL INFO

Title: 000067626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 2 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: -1787.50098968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4599 2.1859 2.4372 6.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1051 -107.8087 -132.1932 5.2164 -0.6937 -1.0737

JOB |

Energies

Energy Value Units
SCF Done: -1787.50100545 Eh
Zero-point correction 0.261361 Eh
Thermal correction to Energy 0.283453 Eh
Thermal correction to Enthalpy 0.284397 Eh
Thermal correction to Gibbs Free Energy 0.205026 Eh
Sum of electronic and zero-point Energies -1787.239645 Eh
Sum of electronic and thermal Energies -1787.217553 Eh
Sum of electronic and thermal Enthalpies -1787.216608 Eh
Sum of electronic and thermal Free Energies -1787.295979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9832 0.0265 -2.1758 6.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3368 -105.9616 -131.8035 0.3400 1.5105 -0.0628

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