GENERAL INFO

Title: 000005971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3948
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: -607.833901923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9710 -1.3310 1.0890 4.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2582 -41.0687 -43.4019 -1.6547 2.1651 0.5110

JOB |

Energies

Energy Value Units
SCF Done: -607.833896498 Eh
Zero-point correction 0.079616 Eh
Thermal correction to Energy 0.085981 Eh
Thermal correction to Enthalpy 0.086925 Eh
Thermal correction to Gibbs Free Energy 0.047745 Eh
Sum of electronic and zero-point Energies -607.754280 Eh
Sum of electronic and thermal Energies -607.747916 Eh
Sum of electronic and thermal Enthalpies -607.746971 Eh
Sum of electronic and thermal Free Energies -607.786151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1919 1.0648 0.1500 4.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5549 -41.7975 -41.9594 -0.6239 -1.0171 -1.1797

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