GENERAL INFO

Title: 000031566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 4 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: -1637.65196717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0013 -1.9596 1.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4678 -100.5350 -138.8417 -12.6229 0.0086 -0.0824

JOB |

Energies

Energy Value Units
SCF Done: -1637.65211652 Eh
Zero-point correction 0.330160 Eh
Thermal correction to Energy 0.355760 Eh
Thermal correction to Enthalpy 0.356705 Eh
Thermal correction to Gibbs Free Energy 0.271703 Eh
Sum of electronic and zero-point Energies -1637.321956 Eh
Sum of electronic and thermal Energies -1637.296356 Eh
Sum of electronic and thermal Enthalpies -1637.295412 Eh
Sum of electronic and thermal Free Energies -1637.380414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0056 1.9590 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5488 -115.4574 -138.1078 21.4002 -0.0296 0.0117

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