GENERAL INFO

Title: 000048208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -1149.57136962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2724 0.5452 1.2443 4.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3411 -101.6815 -127.6845 -2.4585 -8.4363 -3.7657

JOB |

Energies

Energy Value Units
SCF Done: -1149.57146828 Eh
Zero-point correction 0.357973 Eh
Thermal correction to Energy 0.380451 Eh
Thermal correction to Enthalpy 0.381395 Eh
Thermal correction to Gibbs Free Energy 0.307565 Eh
Sum of electronic and zero-point Energies -1149.213495 Eh
Sum of electronic and thermal Energies -1149.191018 Eh
Sum of electronic and thermal Enthalpies -1149.190073 Eh
Sum of electronic and thermal Free Energies -1149.263903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4479 -0.0590 0.5568 4.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9234 -102.0552 -123.8949 -1.6807 9.6457 4.8400

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