GENERAL INFO

Title: 000085053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -647.107946964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2115 -0.6982 -0.6866 1.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3580 -51.6333 -51.8058 1.4401 -1.8437 -0.8488

JOB |

Energies

Energy Value Units
SCF Done: -647.107941763 Eh
Zero-point correction 0.109077 Eh
Thermal correction to Energy 0.116215 Eh
Thermal correction to Enthalpy 0.117159 Eh
Thermal correction to Gibbs Free Energy 0.076526 Eh
Sum of electronic and zero-point Energies -646.998865 Eh
Sum of electronic and thermal Energies -646.991727 Eh
Sum of electronic and thermal Enthalpies -646.990783 Eh
Sum of electronic and thermal Free Energies -647.031416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 -0.9760 0.0364 1.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2408 -52.9433 -51.0181 0.4339 -2.0061 0.1657

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