GENERAL INFO

Title: 000108501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 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: -648.312589890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8848 -0.3212 -0.4038 1.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2421 -55.1714 -50.2827 4.7918 -1.4246 0.0706

JOB |

Energies

Energy Value Units
SCF Done: -648.312595355 Eh
Zero-point correction 0.131050 Eh
Thermal correction to Energy 0.138993 Eh
Thermal correction to Enthalpy 0.139937 Eh
Thermal correction to Gibbs Free Energy 0.098625 Eh
Sum of electronic and zero-point Energies -648.181545 Eh
Sum of electronic and thermal Energies -648.173602 Eh
Sum of electronic and thermal Enthalpies -648.172658 Eh
Sum of electronic and thermal Free Energies -648.213970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9057 -0.1667 0.3990 1.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5413 -54.1903 -50.3155 -5.2066 -1.5588 -0.1274

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