GENERAL INFO

Title: 000205800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NS
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: -687.564416775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8489 -0.3633 0.2765 0.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4703 -61.0983 -58.7450 -1.2019 -0.6922 -2.5729

JOB |

Energies

Energy Value Units
SCF Done: -687.564397651 Eh
Zero-point correction 0.159580 Eh
Thermal correction to Energy 0.168828 Eh
Thermal correction to Enthalpy 0.169772 Eh
Thermal correction to Gibbs Free Energy 0.124812 Eh
Sum of electronic and zero-point Energies -687.404817 Eh
Sum of electronic and thermal Energies -687.395570 Eh
Sum of electronic and thermal Enthalpies -687.394625 Eh
Sum of electronic and thermal Free Energies -687.439586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 -0.3263 0.3072 0.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4832 -61.8134 -58.1347 -1.4218 -0.4349 -2.1846

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