GENERAL INFO

Title: 000077129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48263
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: -607.857034414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 0.9862 0.0003 0.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7824 -45.7647 -44.9941 -1.0252 -0.0020 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -607.857033425 Eh
Zero-point correction 0.080772 Eh
Thermal correction to Energy 0.086685 Eh
Thermal correction to Enthalpy 0.087629 Eh
Thermal correction to Gibbs Free Energy 0.050547 Eh
Sum of electronic and zero-point Energies -607.776261 Eh
Sum of electronic and thermal Energies -607.770348 Eh
Sum of electronic and thermal Enthalpies -607.769404 Eh
Sum of electronic and thermal Free Energies -607.806487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 -0.9851 0.0003 0.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0002 -46.0950 -44.9940 -1.9152 0.0020 -0.0002

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