GENERAL INFO

Title: 000040835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27789
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: -725.596916070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0776 -1.1272 -1.5952 2.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4922 -61.6946 -64.0404 -0.2311 -5.1146 0.6330

JOB |

Energies

Energy Value Units
SCF Done: -725.596931277 Eh
Zero-point correction 0.165582 Eh
Thermal correction to Energy 0.175548 Eh
Thermal correction to Enthalpy 0.176492 Eh
Thermal correction to Gibbs Free Energy 0.129038 Eh
Sum of electronic and zero-point Energies -725.431349 Eh
Sum of electronic and thermal Energies -725.421384 Eh
Sum of electronic and thermal Enthalpies -725.420439 Eh
Sum of electronic and thermal Free Energies -725.467893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0915 1.9386 -0.1655 2.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3078 -62.2696 -63.1134 4.3926 2.0579 -1.4618

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