GENERAL INFO

Title: 000101310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2 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: -1031.55304514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5155 6.7361 2.0773 7.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7341 -113.6568 -98.1440 -1.1211 0.0152 -4.7326

JOB |

Energies

Energy Value Units
SCF Done: -1031.55305398 Eh
Zero-point correction 0.259187 Eh
Thermal correction to Energy 0.275891 Eh
Thermal correction to Enthalpy 0.276835 Eh
Thermal correction to Gibbs Free Energy 0.213675 Eh
Sum of electronic and zero-point Energies -1031.293867 Eh
Sum of electronic and thermal Energies -1031.277163 Eh
Sum of electronic and thermal Enthalpies -1031.276219 Eh
Sum of electronic and thermal Free Energies -1031.339379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5154 -6.7313 -2.0929 7.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9626 -112.9249 -98.1522 -0.0676 -0.2569 -4.6326

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