GENERAL INFO

Title: 000077113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 1 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: -1771.46432987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1039 -2.8022 3.6187 4.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3067 -118.6511 -127.5838 1.9323 -21.9068 3.7623

JOB |

Energies

Energy Value Units
SCF Done: -1771.46434468 Eh
Zero-point correction 0.273741 Eh
Thermal correction to Energy 0.295654 Eh
Thermal correction to Enthalpy 0.296598 Eh
Thermal correction to Gibbs Free Energy 0.219762 Eh
Sum of electronic and zero-point Energies -1771.190603 Eh
Sum of electronic and thermal Energies -1771.168690 Eh
Sum of electronic and thermal Enthalpies -1771.167746 Eh
Sum of electronic and thermal Free Energies -1771.244583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1682 3.0109 3.4443 4.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3599 -117.5718 -125.5498 2.8294 21.3165 -3.2855

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