GENERAL INFO

Title: 000117912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -838.944737482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9573 -0.0001 -0.5918 7.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8015 -65.8453 -73.0260 -0.0017 0.8460 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -838.944728156 Eh
Zero-point correction 0.173605 Eh
Thermal correction to Energy 0.183622 Eh
Thermal correction to Enthalpy 0.184566 Eh
Thermal correction to Gibbs Free Energy 0.136088 Eh
Sum of electronic and zero-point Energies -838.771124 Eh
Sum of electronic and thermal Energies -838.761107 Eh
Sum of electronic and thermal Enthalpies -838.760162 Eh
Sum of electronic and thermal Free Energies -838.808640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6572 0.8438 0.0093 8.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6752 -72.6554 -65.8465 2.5069 0.0266 -0.0790

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