GENERAL INFO

Title: 000142616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -797.160874817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3080 -2.5866 0.0003 5.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7526 -64.5981 -68.5816 -8.3649 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -797.160898190 Eh
Zero-point correction 0.103529 Eh
Thermal correction to Energy 0.111200 Eh
Thermal correction to Enthalpy 0.112144 Eh
Thermal correction to Gibbs Free Energy 0.071008 Eh
Sum of electronic and zero-point Energies -797.057369 Eh
Sum of electronic and thermal Energies -797.049698 Eh
Sum of electronic and thermal Enthalpies -797.048754 Eh
Sum of electronic and thermal Free Energies -797.089890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7374 -3.5244 -0.0003 5.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4193 -68.7583 -68.5817 7.4028 0.0008 -0.0002

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