GENERAL INFO

Title: 000044974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 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: -1146.20432485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9565 3.8696 -1.4680 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1518 -113.4204 -110.7935 -15.7702 0.8929 -1.8848

JOB |

Energies

Energy Value Units
SCF Done: -1146.20429096 Eh
Zero-point correction 0.306006 Eh
Thermal correction to Energy 0.327370 Eh
Thermal correction to Enthalpy 0.328314 Eh
Thermal correction to Gibbs Free Energy 0.250914 Eh
Sum of electronic and zero-point Energies -1145.898285 Eh
Sum of electronic and thermal Energies -1145.876921 Eh
Sum of electronic and thermal Enthalpies -1145.875977 Eh
Sum of electronic and thermal Free Energies -1145.953377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9142 3.3536 -2.4589 4.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4894 -114.1826 -110.8866 -14.4683 4.7752 -0.2929

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