GENERAL INFO

Title: 000021272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 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: -1049.87912374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 3.3349 0.0245 3.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4501 -109.6233 -107.4490 -0.0027 5.0121 -0.0944

JOB |

Energies

Energy Value Units
SCF Done: -1049.87912648 Eh
Zero-point correction 0.290728 Eh
Thermal correction to Energy 0.309562 Eh
Thermal correction to Enthalpy 0.310506 Eh
Thermal correction to Gibbs Free Energy 0.239748 Eh
Sum of electronic and zero-point Energies -1049.588398 Eh
Sum of electronic and thermal Energies -1049.569565 Eh
Sum of electronic and thermal Enthalpies -1049.568620 Eh
Sum of electronic and thermal Free Energies -1049.639379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 3.3349 -0.0251 3.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5296 -108.9519 -107.3673 0.0880 5.2661 -0.0549

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