GENERAL INFO

Title: 000154014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 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: -1235.58262621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7196 -6.4592 0.3850 8.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8292 -129.3141 -122.1328 -17.3929 0.8459 5.0872

JOB |

Energies

Energy Value Units
SCF Done: -1235.58261870 Eh
Zero-point correction 0.236500 Eh
Thermal correction to Energy 0.253551 Eh
Thermal correction to Enthalpy 0.254495 Eh
Thermal correction to Gibbs Free Energy 0.190536 Eh
Sum of electronic and zero-point Energies -1235.346119 Eh
Sum of electronic and thermal Energies -1235.329068 Eh
Sum of electronic and thermal Enthalpies -1235.328124 Eh
Sum of electronic and thermal Free Energies -1235.392082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9199 6.2833 -0.6771 8.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1812 -127.4918 -122.5405 16.3808 -1.4460 5.1818

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