GENERAL INFO

Title: 000142232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 2 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: -1064.91290512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3286 2.7848 0.5271 3.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4067 -102.4744 -94.9763 -20.9890 -4.4146 -2.0993

JOB |

Energies

Energy Value Units
SCF Done: -1064.91286206 Eh
Zero-point correction 0.179949 Eh
Thermal correction to Energy 0.193635 Eh
Thermal correction to Enthalpy 0.194579 Eh
Thermal correction to Gibbs Free Energy 0.135737 Eh
Sum of electronic and zero-point Energies -1064.732913 Eh
Sum of electronic and thermal Energies -1064.719227 Eh
Sum of electronic and thermal Enthalpies -1064.718283 Eh
Sum of electronic and thermal Free Energies -1064.777125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1565 -2.9674 0.0149 3.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3010 -106.2643 -94.4691 21.4040 -0.0123 -0.0224

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