GENERAL INFO

Title: 000043785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 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: -1238.54664839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3200 -0.5396 1.4998 7.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5223 -122.3850 -109.2800 -1.6595 -5.5404 3.6882

JOB |

Energies

Energy Value Units
SCF Done: -1238.54660904 Eh
Zero-point correction 0.309359 Eh
Thermal correction to Energy 0.331115 Eh
Thermal correction to Enthalpy 0.332059 Eh
Thermal correction to Gibbs Free Energy 0.253820 Eh
Sum of electronic and zero-point Energies -1238.237250 Eh
Sum of electronic and thermal Energies -1238.215494 Eh
Sum of electronic and thermal Enthalpies -1238.214550 Eh
Sum of electronic and thermal Free Energies -1238.292789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3803 0.9779 0.8318 7.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5596 -121.0907 -112.3489 -3.3274 7.3801 -4.8323

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