GENERAL INFO

Title: 000136802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69296
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: -802.909243608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3429 0.3465 -0.6321 1.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2251 -71.4795 -73.0417 -2.3204 -5.7793 -0.9559

JOB |

Energies

Energy Value Units
SCF Done: -802.909201594 Eh
Zero-point correction 0.197632 Eh
Thermal correction to Energy 0.209406 Eh
Thermal correction to Enthalpy 0.210351 Eh
Thermal correction to Gibbs Free Energy 0.157538 Eh
Sum of electronic and zero-point Energies -802.711570 Eh
Sum of electronic and thermal Energies -802.699795 Eh
Sum of electronic and thermal Enthalpies -802.698851 Eh
Sum of electronic and thermal Free Energies -802.751664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3778 -0.5596 0.3355 1.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0540 -70.9566 -73.7573 -0.1966 6.1251 0.0698

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