GENERAL INFO

Title: 000216831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126044
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: -1771.73442001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4116 2.0812 -2.7241 5.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9609 -108.8257 -129.9729 10.7264 -9.5068 2.2544

JOB |

Energies

Energy Value Units
SCF Done: -1771.73449455 Eh
Zero-point correction 0.288668 Eh
Thermal correction to Energy 0.311355 Eh
Thermal correction to Enthalpy 0.312299 Eh
Thermal correction to Gibbs Free Energy 0.232561 Eh
Sum of electronic and zero-point Energies -1771.445826 Eh
Sum of electronic and thermal Energies -1771.423139 Eh
Sum of electronic and thermal Enthalpies -1771.422195 Eh
Sum of electronic and thermal Free Energies -1771.501933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5496 1.8254 2.6791 5.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1944 -107.1084 -129.7708 -9.3286 -9.3088 -1.7178

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