GENERAL INFO

Title: 000034290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -788.041581848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -1.5471 -1.0072 1.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4322 -77.6363 -75.5527 -1.0808 1.3392 -4.2548

JOB |

Energies

Energy Value Units
SCF Done: -788.041599767 Eh
Zero-point correction 0.229564 Eh
Thermal correction to Energy 0.241594 Eh
Thermal correction to Enthalpy 0.242538 Eh
Thermal correction to Gibbs Free Energy 0.193133 Eh
Sum of electronic and zero-point Energies -787.812036 Eh
Sum of electronic and thermal Energies -787.800006 Eh
Sum of electronic and thermal Enthalpies -787.799062 Eh
Sum of electronic and thermal Free Energies -787.848466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5052 0.5646 0.9075 1.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3971 -75.3958 -75.0082 -1.5945 -4.1480 -0.0067

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