GENERAL INFO

Title: 000220640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NS
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: -914.687022975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5852 -3.1384 0.5502 3.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6351 -86.2070 -94.1821 -9.8520 -2.9184 -7.2716

JOB |

Energies

Energy Value Units
SCF Done: -914.687026598 Eh
Zero-point correction 0.171808 Eh
Thermal correction to Energy 0.183821 Eh
Thermal correction to Enthalpy 0.184765 Eh
Thermal correction to Gibbs Free Energy 0.132046 Eh
Sum of electronic and zero-point Energies -914.515218 Eh
Sum of electronic and thermal Energies -914.503205 Eh
Sum of electronic and thermal Enthalpies -914.502261 Eh
Sum of electronic and thermal Free Energies -914.554980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6918 -3.0390 -0.7535 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1126 -86.5697 -93.1322 10.0864 -2.4106 7.8567

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