GENERAL INFO

Title: 000061808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -725.619511025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 0.2404 0.0047 0.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8059 -64.0353 -64.0019 -0.5816 0.0543 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -725.619509883 Eh
Zero-point correction 0.163861 Eh
Thermal correction to Energy 0.173278 Eh
Thermal correction to Enthalpy 0.174222 Eh
Thermal correction to Gibbs Free Energy 0.129554 Eh
Sum of electronic and zero-point Energies -725.455649 Eh
Sum of electronic and thermal Energies -725.446232 Eh
Sum of electronic and thermal Enthalpies -725.445288 Eh
Sum of electronic and thermal Free Energies -725.489956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1621 0.2345 -0.0001 0.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8605 -64.0662 -64.0024 -1.0200 0.0023 0.0023

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