GENERAL INFO

Title: 000087961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 S 2
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: -967.785756094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3342 1.3039 0.0062 3.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4546 -53.3182 -51.8415 5.1450 -0.3017 0.4808

JOB |

Energies

Energy Value Units
SCF Done: -967.785769398 Eh
Zero-point correction 0.077798 Eh
Thermal correction to Energy 0.084037 Eh
Thermal correction to Enthalpy 0.084981 Eh
Thermal correction to Gibbs Free Energy 0.047119 Eh
Sum of electronic and zero-point Energies -967.707971 Eh
Sum of electronic and thermal Energies -967.701732 Eh
Sum of electronic and thermal Enthalpies -967.700788 Eh
Sum of electronic and thermal Free Energies -967.738651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2932 1.4025 0.0624 3.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5919 -53.7908 -51.7920 5.1337 -0.0100 0.4338

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