GENERAL INFO

Title: 000016775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 4 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: -1807.59033147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9944 -0.1618 5.4568 8.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7338 -122.9468 -122.8511 7.0276 10.9187 -6.3001

JOB |

Energies

Energy Value Units
SCF Done: -1807.59016841 Eh
Zero-point correction 0.264930 Eh
Thermal correction to Energy 0.287581 Eh
Thermal correction to Enthalpy 0.288525 Eh
Thermal correction to Gibbs Free Energy 0.207270 Eh
Sum of electronic and zero-point Energies -1807.325239 Eh
Sum of electronic and thermal Energies -1807.302587 Eh
Sum of electronic and thermal Enthalpies -1807.301643 Eh
Sum of electronic and thermal Free Energies -1807.382898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7756 1.1620 4.1135 8.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4503 -126.2018 -118.0793 8.7948 8.8996 -5.7335

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