GENERAL INFO

Title: 000248830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2S
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: -940.786144314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3932 2.2529 0.2848 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5818 -91.0076 -85.1160 -9.7874 -4.1986 -1.7047

JOB |

Energies

Energy Value Units
SCF Done: -940.786134856 Eh
Zero-point correction 0.284082 Eh
Thermal correction to Energy 0.300555 Eh
Thermal correction to Enthalpy 0.301499 Eh
Thermal correction to Gibbs Free Energy 0.236788 Eh
Sum of electronic and zero-point Energies -940.502053 Eh
Sum of electronic and thermal Energies -940.485580 Eh
Sum of electronic and thermal Enthalpies -940.484636 Eh
Sum of electronic and thermal Free Energies -940.549347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4014 1.2728 1.8697 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5633 -85.9847 -90.0745 -3.2549 -10.0596 -2.6731

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