GENERAL INFO

Title: 000175900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 2 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: -1939.04529618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6386 2.0993 -2.2866 3.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5501 -119.9103 -143.7269 -0.8178 3.0262 -3.8089

JOB |

Energies

Energy Value Units
SCF Done: -1939.04539789 Eh
Zero-point correction 0.294486 Eh
Thermal correction to Energy 0.318540 Eh
Thermal correction to Enthalpy 0.319484 Eh
Thermal correction to Gibbs Free Energy 0.237943 Eh
Sum of electronic and zero-point Energies -1938.750912 Eh
Sum of electronic and thermal Energies -1938.726858 Eh
Sum of electronic and thermal Enthalpies -1938.725914 Eh
Sum of electronic and thermal Free Energies -1938.807455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2687 -2.4252 -2.1995 3.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6078 -121.8295 -142.7658 -6.7635 -1.8046 3.6146

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