GENERAL INFO

Title: 000129749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1067.17163900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6551 -0.0797 0.0736 0.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6050 -96.8674 -112.3332 4.7590 -0.8080 -0.9566

JOB |

Energies

Energy Value Units
SCF Done: -1067.17163761 Eh
Zero-point correction 0.209759 Eh
Thermal correction to Energy 0.223539 Eh
Thermal correction to Enthalpy 0.224484 Eh
Thermal correction to Gibbs Free Energy 0.168477 Eh
Sum of electronic and zero-point Energies -1066.961878 Eh
Sum of electronic and thermal Energies -1066.948098 Eh
Sum of electronic and thermal Enthalpies -1066.947154 Eh
Sum of electronic and thermal Free Energies -1067.003160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6556 -0.0774 0.0714 0.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7213 -96.7301 -112.3956 5.1644 -0.3517 -0.0187

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