GENERAL INFO

Title: 000110625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1075.59420569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7179 -3.5600 0.5214 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4411 -116.4009 -114.0301 -22.9494 3.3819 0.3057

JOB |

Energies

Energy Value Units
SCF Done: -1075.59423682 Eh
Zero-point correction 0.376492 Eh
Thermal correction to Energy 0.398929 Eh
Thermal correction to Enthalpy 0.399874 Eh
Thermal correction to Gibbs Free Energy 0.320800 Eh
Sum of electronic and zero-point Energies -1075.217745 Eh
Sum of electronic and thermal Energies -1075.195307 Eh
Sum of electronic and thermal Enthalpies -1075.194363 Eh
Sum of electronic and thermal Free Energies -1075.273437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6878 3.6025 -0.2637 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8548 -116.9850 -113.9821 21.8746 -1.6409 0.0434

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