GENERAL INFO

Title: 000263087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NOS
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: -685.428273594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0817 2.2247 0.0147 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6746 -52.8218 -51.7206 13.6078 0.0741 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -685.428274157 Eh
Zero-point correction 0.129554 Eh
Thermal correction to Energy 0.138053 Eh
Thermal correction to Enthalpy 0.138998 Eh
Thermal correction to Gibbs Free Energy 0.095295 Eh
Sum of electronic and zero-point Energies -685.298720 Eh
Sum of electronic and thermal Energies -685.290221 Eh
Sum of electronic and thermal Enthalpies -685.289276 Eh
Sum of electronic and thermal Free Energies -685.332979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0762 -2.2274 -0.0016 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9825 -53.2341 -51.7204 -14.3102 0.0010 0.0002

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