GENERAL INFO

Title: 000289120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NS
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: -875.436402187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3939 -2.4218 0.0003 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5989 -77.8811 -87.6390 -2.7897 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -875.436322358 Eh
Zero-point correction 0.145471 Eh
Thermal correction to Energy 0.154805 Eh
Thermal correction to Enthalpy 0.155749 Eh
Thermal correction to Gibbs Free Energy 0.110571 Eh
Sum of electronic and zero-point Energies -875.290851 Eh
Sum of electronic and thermal Energies -875.281518 Eh
Sum of electronic and thermal Enthalpies -875.280574 Eh
Sum of electronic and thermal Free Energies -875.325751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5823 -2.3029 -0.0003 2.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1348 -77.8735 -87.6378 4.6431 -0.0002 0.0008

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