GENERAL INFO

Title: 000161878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 2 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: -2319.66393652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4183 -2.1526 1.7383 3.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5649 -155.5693 -143.8456 7.1566 -0.0252 -3.9236

JOB |

Energies

Energy Value Units
SCF Done: -2319.66386077 Eh
Zero-point correction 0.215112 Eh
Thermal correction to Energy 0.235992 Eh
Thermal correction to Enthalpy 0.236936 Eh
Thermal correction to Gibbs Free Energy 0.162724 Eh
Sum of electronic and zero-point Energies -2319.448749 Eh
Sum of electronic and thermal Energies -2319.427869 Eh
Sum of electronic and thermal Enthalpies -2319.426925 Eh
Sum of electronic and thermal Free Energies -2319.501137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9859 -2.7077 -1.1652 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5166 -154.7436 -146.4381 -5.4041 2.7301 6.1157

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