GENERAL INFO

Title: 000234216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NOS
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: -761.476644922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4750 0.8819 -1.8165 4.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6287 -57.6988 -61.9994 4.0015 1.8717 1.7204

JOB |

Energies

Energy Value Units
SCF Done: -761.476627923 Eh
Zero-point correction 0.141003 Eh
Thermal correction to Energy 0.150028 Eh
Thermal correction to Enthalpy 0.150972 Eh
Thermal correction to Gibbs Free Energy 0.105833 Eh
Sum of electronic and zero-point Energies -761.335625 Eh
Sum of electronic and thermal Energies -761.326600 Eh
Sum of electronic and thermal Enthalpies -761.325656 Eh
Sum of electronic and thermal Free Energies -761.370795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5896 -0.1848 1.7978 4.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0715 -59.5258 -62.3234 -8.0558 -1.7321 1.0904

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