GENERAL INFO

Title: 000139409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71388
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: -839.790598683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1443 3.4479 1.0483 4.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5447 -77.2738 -77.1371 14.6016 -0.0389 2.3503

JOB |

Energies

Energy Value Units
SCF Done: -839.790634664 Eh
Zero-point correction 0.182231 Eh
Thermal correction to Energy 0.193878 Eh
Thermal correction to Enthalpy 0.194822 Eh
Thermal correction to Gibbs Free Energy 0.141113 Eh
Sum of electronic and zero-point Energies -839.608404 Eh
Sum of electronic and thermal Energies -839.596756 Eh
Sum of electronic and thermal Enthalpies -839.595812 Eh
Sum of electronic and thermal Free Energies -839.649522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6962 3.2056 -0.1937 4.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6545 -70.7933 -78.5016 -11.0209 -3.7845 -2.9689

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