GENERAL INFO

Title: 000121233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 1 S 2
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: -1048.64867089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4848 1.1953 2.3128 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3262 -62.4124 -66.8812 3.7022 -0.7674 -1.6468

JOB |

Energies

Energy Value Units
SCF Done: -1048.64867083 Eh
Zero-point correction 0.171982 Eh
Thermal correction to Energy 0.183305 Eh
Thermal correction to Enthalpy 0.184250 Eh
Thermal correction to Gibbs Free Energy 0.134077 Eh
Sum of electronic and zero-point Energies -1048.476688 Eh
Sum of electronic and thermal Energies -1048.465365 Eh
Sum of electronic and thermal Enthalpies -1048.464421 Eh
Sum of electronic and thermal Free Energies -1048.514594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9956 -1.7709 2.2033 2.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1003 -60.7675 -66.6018 1.9578 0.2320 1.8389

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