GENERAL INFO

Title: 000133111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 3 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: -1217.36741558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7445 0.9571 0.1596 2.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7683 -111.5210 -118.0201 6.0515 2.3363 -5.0627

JOB |

Energies

Energy Value Units
SCF Done: -1217.36741860 Eh
Zero-point correction 0.215957 Eh
Thermal correction to Energy 0.233704 Eh
Thermal correction to Enthalpy 0.234648 Eh
Thermal correction to Gibbs Free Energy 0.165460 Eh
Sum of electronic and zero-point Energies -1217.151462 Eh
Sum of electronic and thermal Energies -1217.133715 Eh
Sum of electronic and thermal Enthalpies -1217.132771 Eh
Sum of electronic and thermal Free Energies -1217.201959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7560 -0.9154 -0.2029 2.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7833 -112.4032 -117.4023 -7.0618 -1.1336 -5.1259

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