GENERAL INFO

Title: 000207282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NS
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: -647.106432890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 0.5795 0.9646 1.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9552 -50.9793 -50.9557 -1.7046 -1.7459 0.3264

JOB |

Energies

Energy Value Units
SCF Done: -647.106426381 Eh
Zero-point correction 0.109152 Eh
Thermal correction to Energy 0.116119 Eh
Thermal correction to Enthalpy 0.117064 Eh
Thermal correction to Gibbs Free Energy 0.077573 Eh
Sum of electronic and zero-point Energies -646.997274 Eh
Sum of electronic and thermal Energies -646.990307 Eh
Sum of electronic and thermal Enthalpies -646.989363 Eh
Sum of electronic and thermal Free Energies -647.028854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6553 -1.1270 0.0015 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6194 -50.9197 -51.3087 2.5584 -0.0082 -0.0057

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