GENERAL INFO

Title: 000145194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -839.797054828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6614 0.1416 -0.4080 4.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4309 -79.5732 -74.8534 0.3389 -1.0191 4.0914

JOB |

Energies

Energy Value Units
SCF Done: -839.797038209 Eh
Zero-point correction 0.182308 Eh
Thermal correction to Energy 0.194503 Eh
Thermal correction to Enthalpy 0.195447 Eh
Thermal correction to Gibbs Free Energy 0.141902 Eh
Sum of electronic and zero-point Energies -839.614730 Eh
Sum of electronic and thermal Energies -839.602535 Eh
Sum of electronic and thermal Enthalpies -839.601591 Eh
Sum of electronic and thermal Free Energies -839.655136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6757 0.2331 -0.0030 4.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6771 -72.4614 -81.8807 0.2328 -0.0089 -0.0544

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