GENERAL INFO

Title: 000045668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.45233026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 -5.1711 2.9118 5.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
77.4980 -92.0674 -87.8874 7.8084 4.7238 3.0342

JOB |

Energies

Energy Value Units
SCF Done: -1056.45214985 Eh
Zero-point correction 0.416474 Eh
Thermal correction to Energy 0.438043 Eh
Thermal correction to Enthalpy 0.438987 Eh
Thermal correction to Gibbs Free Energy 0.364675 Eh
Sum of electronic and zero-point Energies -1056.035676 Eh
Sum of electronic and thermal Energies -1056.014107 Eh
Sum of electronic and thermal Enthalpies -1056.013163 Eh
Sum of electronic and thermal Free Energies -1056.087475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4741 3.4093 3.3486 4.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
77.4500 -87.7106 -93.4944 9.4733 0.2174 -3.5379

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