GENERAL INFO

Title: 000150958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -802.915219897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3965 0.0669 0.6400 0.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1900 -67.5417 -80.5161 0.5752 10.6897 0.3272

JOB |

Energies

Energy Value Units
SCF Done: -802.915204203 Eh
Zero-point correction 0.199481 Eh
Thermal correction to Energy 0.211744 Eh
Thermal correction to Enthalpy 0.212688 Eh
Thermal correction to Gibbs Free Energy 0.156809 Eh
Sum of electronic and zero-point Energies -802.715724 Eh
Sum of electronic and thermal Energies -802.703460 Eh
Sum of electronic and thermal Enthalpies -802.702516 Eh
Sum of electronic and thermal Free Energies -802.758395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4006 0.4574 0.4486 0.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8236 -71.9779 -76.1086 7.1588 8.0652 -6.2378

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