GENERAL INFO

Title: 000257068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O2S
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: -1128.70044058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5684 -5.9576 -1.8641 6.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8131 -111.7942 -114.2751 -11.3933 -6.7200 -2.8083

JOB |

Energies

Energy Value Units
SCF Done: -1128.70034479 Eh
Zero-point correction 0.351397 Eh
Thermal correction to Energy 0.373125 Eh
Thermal correction to Enthalpy 0.374069 Eh
Thermal correction to Gibbs Free Energy 0.299496 Eh
Sum of electronic and zero-point Energies -1128.348947 Eh
Sum of electronic and thermal Energies -1128.327220 Eh
Sum of electronic and thermal Enthalpies -1128.326276 Eh
Sum of electronic and thermal Free Energies -1128.400848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1205 -5.0056 3.2834 6.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2623 -108.1406 -114.3780 7.6633 -9.1011 0.0765

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