GENERAL INFO

Title: 000099373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -940.773752435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2481 2.3217 1.7049 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9001 -92.8212 -91.4843 -7.0102 -5.7034 -2.4380

JOB |

Energies

Energy Value Units
SCF Done: -940.773756388 Eh
Zero-point correction 0.282168 Eh
Thermal correction to Energy 0.299192 Eh
Thermal correction to Enthalpy 0.300137 Eh
Thermal correction to Gibbs Free Energy 0.236445 Eh
Sum of electronic and zero-point Energies -940.491588 Eh
Sum of electronic and thermal Energies -940.474564 Eh
Sum of electronic and thermal Enthalpies -940.473620 Eh
Sum of electronic and thermal Free Energies -940.537311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2721 2.8475 0.3588 3.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9731 -94.0632 -89.7011 -8.8679 -1.3282 -0.5442

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