GENERAL INFO

Title: 000137715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -938.368536195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 -1.6901 0.0024 1.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9906 -98.1501 -90.0761 -0.0143 6.5274 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -938.368538461 Eh
Zero-point correction 0.238814 Eh
Thermal correction to Energy 0.253813 Eh
Thermal correction to Enthalpy 0.254758 Eh
Thermal correction to Gibbs Free Energy 0.198140 Eh
Sum of electronic and zero-point Energies -938.129724 Eh
Sum of electronic and thermal Energies -938.114725 Eh
Sum of electronic and thermal Enthalpies -938.113781 Eh
Sum of electronic and thermal Free Energies -938.170399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 1.6901 0.0030 1.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0621 -98.9714 -90.0045 -0.0224 -6.6039 -0.0069

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