GENERAL INFO

Title: 000027691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -645.905892829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5239 1.1940 0.0003 1.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8579 -44.8658 -52.2335 8.4658 -0.0063 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -645.905890801 Eh
Zero-point correction 0.085198 Eh
Thermal correction to Energy 0.091393 Eh
Thermal correction to Enthalpy 0.092337 Eh
Thermal correction to Gibbs Free Energy 0.054786 Eh
Sum of electronic and zero-point Energies -645.820692 Eh
Sum of electronic and thermal Energies -645.814498 Eh
Sum of electronic and thermal Enthalpies -645.813553 Eh
Sum of electronic and thermal Free Energies -645.851105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4755 1.2141 0.0004 1.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6023 -45.5714 -52.2335 9.0686 -0.0013 -0.0006

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