GENERAL INFO

Title: 000194919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1184.36108360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4538 -12.3583 1.6535 12.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6435 -126.0877 -109.2453 -43.2346 2.9516 2.2299

JOB |

Energies

Energy Value Units
SCF Done: -1184.36110794 Eh
Zero-point correction 0.315376 Eh
Thermal correction to Energy 0.335986 Eh
Thermal correction to Enthalpy 0.336930 Eh
Thermal correction to Gibbs Free Energy 0.263265 Eh
Sum of electronic and zero-point Energies -1184.045732 Eh
Sum of electronic and thermal Energies -1184.025122 Eh
Sum of electronic and thermal Enthalpies -1184.024178 Eh
Sum of electronic and thermal Free Energies -1184.097843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0129 11.8121 1.6548 12.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8154 -121.2717 -108.5297 -45.8517 -3.4826 2.4026

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