GENERAL INFO

Title: 000146686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -990.987671530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7106 -0.7109 -1.4198 3.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1721 -97.3244 -91.3152 0.1902 1.9820 -3.2454

JOB |

Energies

Energy Value Units
SCF Done: -990.987629629 Eh
Zero-point correction 0.198085 Eh
Thermal correction to Energy 0.210865 Eh
Thermal correction to Enthalpy 0.211809 Eh
Thermal correction to Gibbs Free Energy 0.157532 Eh
Sum of electronic and zero-point Energies -990.789545 Eh
Sum of electronic and thermal Energies -990.776765 Eh
Sum of electronic and thermal Enthalpies -990.775820 Eh
Sum of electronic and thermal Free Energies -990.830097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7994 1.2142 0.7462 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3720 -98.2593 -90.0625 0.0523 -1.5052 1.5796

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