GENERAL INFO

Title: 000074719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 N 1 O 3 S 2
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: -1509.45369001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5078 4.7358 0.6425 5.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8933 -127.2486 -110.2760 12.2348 -0.6134 2.9089

JOB |

Energies

Energy Value Units
SCF Done: -1509.45351319 Eh
Zero-point correction 0.351900 Eh
Thermal correction to Energy 0.375295 Eh
Thermal correction to Enthalpy 0.376239 Eh
Thermal correction to Gibbs Free Energy 0.293956 Eh
Sum of electronic and zero-point Energies -1509.101613 Eh
Sum of electronic and thermal Energies -1509.078218 Eh
Sum of electronic and thermal Enthalpies -1509.077274 Eh
Sum of electronic and thermal Free Energies -1509.159557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3618 4.8537 -0.0189 5.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2285 -125.4109 -111.4011 11.1873 -2.0897 5.1778

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