GENERAL INFO

Title: 000216830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO3PS2
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: -1771.72539395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6270 3.7425 3.9359 5.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0453 -145.7200 -128.4264 5.2530 2.4170 4.1822

JOB |

Energies

Energy Value Units
SCF Done: -1771.72523442 Eh
Zero-point correction 0.290309 Eh
Thermal correction to Energy 0.312923 Eh
Thermal correction to Enthalpy 0.313867 Eh
Thermal correction to Gibbs Free Energy 0.233974 Eh
Sum of electronic and zero-point Energies -1771.434926 Eh
Sum of electronic and thermal Energies -1771.412311 Eh
Sum of electronic and thermal Enthalpies -1771.411367 Eh
Sum of electronic and thermal Free Energies -1771.491260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1929 4.0457 -2.9535 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4070 -125.2166 -128.7635 -20.0004 -8.2049 -5.8590

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