GENERAL INFO

Title: 000275652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NS2
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: -1046.31070199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1082 6.0189 -0.5206 6.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7679 -67.8438 -64.0920 -3.3364 -0.0445 -0.3972

JOB |

Energies

Energy Value Units
SCF Done: -1046.31069532 Eh
Zero-point correction 0.135134 Eh
Thermal correction to Energy 0.144100 Eh
Thermal correction to Enthalpy 0.145044 Eh
Thermal correction to Gibbs Free Energy 0.100192 Eh
Sum of electronic and zero-point Energies -1046.175561 Eh
Sum of electronic and thermal Energies -1046.166595 Eh
Sum of electronic and thermal Enthalpies -1046.165651 Eh
Sum of electronic and thermal Free Energies -1046.210503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5644 -6.1002 -0.4388 6.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0918 -65.1874 -64.0710 -1.7822 0.0533 0.8284

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