GENERAL INFO

Title: 000092463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -607.828507216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2543 -0.7491 0.9137 4.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4395 -42.9427 -41.2820 -0.9443 -0.1762 -0.0409

JOB |

Energies

Energy Value Units
SCF Done: -607.828501189 Eh
Zero-point correction 0.080967 Eh
Thermal correction to Energy 0.087436 Eh
Thermal correction to Enthalpy 0.088380 Eh
Thermal correction to Gibbs Free Energy 0.048933 Eh
Sum of electronic and zero-point Energies -607.747534 Eh
Sum of electronic and thermal Energies -607.741065 Eh
Sum of electronic and thermal Enthalpies -607.740121 Eh
Sum of electronic and thermal Free Energies -607.779568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3961 0.0011 0.4099 4.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1042 -42.7854 -41.3984 -0.0027 1.3363 -0.0053

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