GENERAL INFO

Title: 000062013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -901.532264091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2887 -2.0127 -2.7539 3.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8684 -82.5216 -82.9850 -3.9025 -6.5236 -6.3636

JOB |

Energies

Energy Value Units
SCF Done: -901.532303199 Eh
Zero-point correction 0.254831 Eh
Thermal correction to Energy 0.271477 Eh
Thermal correction to Enthalpy 0.272421 Eh
Thermal correction to Gibbs Free Energy 0.204643 Eh
Sum of electronic and zero-point Energies -901.277473 Eh
Sum of electronic and thermal Energies -901.260826 Eh
Sum of electronic and thermal Enthalpies -901.259882 Eh
Sum of electronic and thermal Free Energies -901.327660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 -1.8374 2.9058 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0668 -81.3271 -83.9702 3.6634 -7.1262 6.1426

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