GENERAL INFO

Title: 000194214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 O 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: -950.582785100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6986 -2.3724 0.0189 2.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4351 -85.6524 -92.9365 7.1965 0.0057 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -950.582783337 Eh
Zero-point correction 0.149444 Eh
Thermal correction to Energy 0.159023 Eh
Thermal correction to Enthalpy 0.159967 Eh
Thermal correction to Gibbs Free Energy 0.114327 Eh
Sum of electronic and zero-point Energies -950.433340 Eh
Sum of electronic and thermal Energies -950.423760 Eh
Sum of electronic and thermal Enthalpies -950.422816 Eh
Sum of electronic and thermal Free Energies -950.468456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6880 2.3756 -0.0164 2.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3702 -85.0487 -92.9364 -7.0211 -0.0146 -0.0131

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