GENERAL INFO

Title: 000055456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 1 N 4 O 4 S 1
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: -1652.41725892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9725 2.9055 -3.0184 4.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0537 -114.5578 -125.5692 -23.4228 9.7183 6.2546

JOB |

Energies

Energy Value Units
SCF Done: -1652.41724877 Eh
Zero-point correction 0.238711 Eh
Thermal correction to Energy 0.259576 Eh
Thermal correction to Enthalpy 0.260520 Eh
Thermal correction to Gibbs Free Energy 0.185498 Eh
Sum of electronic and zero-point Energies -1652.178538 Eh
Sum of electronic and thermal Energies -1652.157672 Eh
Sum of electronic and thermal Enthalpies -1652.156728 Eh
Sum of electronic and thermal Free Energies -1652.231751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2822 0.5376 -4.2583 4.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1218 -109.5308 -123.3559 -4.7948 17.1933 -8.2599

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