GENERAL INFO

Title: 000136500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69560
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: -607.844439554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0633 -1.9732 -0.0003 3.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0370 -40.6016 -44.9466 3.9413 -0.0013 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -607.844430012 Eh
Zero-point correction 0.080661 Eh
Thermal correction to Energy 0.086556 Eh
Thermal correction to Enthalpy 0.087500 Eh
Thermal correction to Gibbs Free Energy 0.050680 Eh
Sum of electronic and zero-point Energies -607.763769 Eh
Sum of electronic and thermal Energies -607.757874 Eh
Sum of electronic and thermal Enthalpies -607.756930 Eh
Sum of electronic and thermal Free Energies -607.793750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1198 1.8827 0.0003 3.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4599 -39.4655 -44.9465 -3.1998 0.0008 -0.0002

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