GENERAL INFO

Title: 000167773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -610.189614893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1045 -0.9071 -0.4500 1.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0657 -43.6109 -47.4825 3.8961 -4.6394 -0.9857

JOB |

Energies

Energy Value Units
SCF Done: -610.189576440 Eh
Zero-point correction 0.122580 Eh
Thermal correction to Energy 0.130171 Eh
Thermal correction to Enthalpy 0.131115 Eh
Thermal correction to Gibbs Free Energy 0.090216 Eh
Sum of electronic and zero-point Energies -610.066996 Eh
Sum of electronic and thermal Energies -610.059405 Eh
Sum of electronic and thermal Enthalpies -610.058461 Eh
Sum of electronic and thermal Free Energies -610.099361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0838 0.8323 -0.6147 1.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0677 -43.3992 -47.5568 4.1108 4.2938 0.4214

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