GENERAL INFO

Title: 000008987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -1047.49664176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6628 -1.7924 0.5899 4.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6681 -66.5276 -66.6632 -3.6474 1.8426 0.2710

JOB |

Energies

Energy Value Units
SCF Done: -1047.49660152 Eh
Zero-point correction 0.153421 Eh
Thermal correction to Energy 0.163933 Eh
Thermal correction to Enthalpy 0.164877 Eh
Thermal correction to Gibbs Free Energy 0.117008 Eh
Sum of electronic and zero-point Energies -1047.343181 Eh
Sum of electronic and thermal Energies -1047.332669 Eh
Sum of electronic and thermal Enthalpies -1047.331724 Eh
Sum of electronic and thermal Free Energies -1047.379594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9767 2.7960 -0.5509 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9354 -67.7366 -66.7002 0.8281 -1.2586 0.7559

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