GENERAL INFO

Title: 000043134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 3 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: -1261.30156820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3676 -2.0869 3.5434 5.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8266 -133.4660 -128.6571 8.0565 33.8640 -4.2406

JOB |

Energies

Energy Value Units
SCF Done: -1261.30154629 Eh
Zero-point correction 0.332479 Eh
Thermal correction to Energy 0.354112 Eh
Thermal correction to Enthalpy 0.355056 Eh
Thermal correction to Gibbs Free Energy 0.276919 Eh
Sum of electronic and zero-point Energies -1260.969067 Eh
Sum of electronic and thermal Energies -1260.947434 Eh
Sum of electronic and thermal Enthalpies -1260.946490 Eh
Sum of electronic and thermal Free Energies -1261.024627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3015 -2.2832 3.4839 5.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7417 -133.2378 -129.5260 6.7556 33.4501 -3.7143

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