GENERAL INFO

Title: 000062570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -830.925147838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0279 -0.3138 -0.8589 2.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3110 -86.9988 -83.5940 1.9257 6.4031 -1.6995

JOB |

Energies

Energy Value Units
SCF Done: -830.925141665 Eh
Zero-point correction 0.324492 Eh
Thermal correction to Energy 0.341636 Eh
Thermal correction to Enthalpy 0.342580 Eh
Thermal correction to Gibbs Free Energy 0.277145 Eh
Sum of electronic and zero-point Energies -830.600650 Eh
Sum of electronic and thermal Energies -830.583506 Eh
Sum of electronic and thermal Enthalpies -830.582561 Eh
Sum of electronic and thermal Free Energies -830.647997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0263 0.2320 0.8883 2.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0288 -86.7148 -83.9165 -0.9878 -6.2153 -1.8159

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