GENERAL INFO

Title: 000095530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 1 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: -801.988746451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8132 1.1530 -0.6016 4.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1616 -76.8013 -68.0326 -5.8410 -0.2269 -2.2550

JOB |

Energies

Energy Value Units
SCF Done: -801.988765577 Eh
Zero-point correction 0.192184 Eh
Thermal correction to Energy 0.203420 Eh
Thermal correction to Enthalpy 0.204364 Eh
Thermal correction to Gibbs Free Energy 0.155700 Eh
Sum of electronic and zero-point Energies -801.796581 Eh
Sum of electronic and thermal Energies -801.785346 Eh
Sum of electronic and thermal Enthalpies -801.784402 Eh
Sum of electronic and thermal Free Energies -801.833065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7023 -1.3569 -0.8267 4.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1205 -78.5775 -67.6948 -5.5301 -0.6544 0.7040

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