GENERAL INFO

Title: 000025815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 3 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: -1653.96074614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2559 -1.3159 0.3047 2.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3811 -95.2071 -104.3224 -2.5587 21.8731 8.5599

JOB |

Energies

Energy Value Units
SCF Done: -1653.96067668 Eh
Zero-point correction 0.205851 Eh
Thermal correction to Energy 0.224632 Eh
Thermal correction to Enthalpy 0.225576 Eh
Thermal correction to Gibbs Free Energy 0.153411 Eh
Sum of electronic and zero-point Energies -1653.754826 Eh
Sum of electronic and thermal Energies -1653.736045 Eh
Sum of electronic and thermal Enthalpies -1653.735100 Eh
Sum of electronic and thermal Free Energies -1653.807266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0098 -0.9940 1.3744 2.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7138 -93.2290 -103.0516 14.9088 17.8024 -3.5057

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