GENERAL INFO

Title: 000265411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NOS
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: -763.875209082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 1.3406 0.7939 1.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2746 -58.5985 -60.2843 0.4482 -3.3765 0.5222

JOB |

Energies

Energy Value Units
SCF Done: -763.875137299 Eh
Zero-point correction 0.187072 Eh
Thermal correction to Energy 0.197369 Eh
Thermal correction to Enthalpy 0.198313 Eh
Thermal correction to Gibbs Free Energy 0.150614 Eh
Sum of electronic and zero-point Energies -763.688065 Eh
Sum of electronic and thermal Energies -763.677769 Eh
Sum of electronic and thermal Enthalpies -763.676825 Eh
Sum of electronic and thermal Free Energies -763.724523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 -1.5451 0.1999 1.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3159 -58.3373 -60.3848 -0.4412 3.1597 0.2642

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