GENERAL INFO

Title: 000297328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187178
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: -647.065192773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5783 -1.1022 0.4109 4.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1568 -48.9392 -50.3833 4.3987 1.2428 -1.4468

JOB |

Energies

Energy Value Units
SCF Done: -647.065198121 Eh
Zero-point correction 0.106027 Eh
Thermal correction to Energy 0.114721 Eh
Thermal correction to Enthalpy 0.115665 Eh
Thermal correction to Gibbs Free Energy 0.070905 Eh
Sum of electronic and zero-point Energies -646.959171 Eh
Sum of electronic and thermal Energies -646.950477 Eh
Sum of electronic and thermal Enthalpies -646.949533 Eh
Sum of electronic and thermal Free Energies -646.994293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7021 -0.4480 0.1796 4.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1221 -48.0145 -50.3992 2.4149 2.4438 -1.5730

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