GENERAL INFO

Title: 000089621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1030.06943666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7650 -0.5072 0.0251 1.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5180 -95.7360 -106.3021 7.6450 -2.9528 4.7184

JOB |

Energies

Energy Value Units
SCF Done: -1030.06936129 Eh
Zero-point correction 0.212672 Eh
Thermal correction to Energy 0.226221 Eh
Thermal correction to Enthalpy 0.227165 Eh
Thermal correction to Gibbs Free Energy 0.169918 Eh
Sum of electronic and zero-point Energies -1029.856689 Eh
Sum of electronic and thermal Energies -1029.843140 Eh
Sum of electronic and thermal Enthalpies -1029.842196 Eh
Sum of electronic and thermal Free Energies -1029.899443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7440 -0.5399 0.1935 1.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3987 -94.6025 -107.9390 6.3992 -3.1386 2.7168

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