GENERAL INFO

Title: 000017867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -1348.60327126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5051 -0.0003 1.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3832 -128.0812 -145.1174 -0.0005 0.0011 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1348.60327127 Eh
Zero-point correction 0.232379 Eh
Thermal correction to Energy 0.249523 Eh
Thermal correction to Enthalpy 0.250467 Eh
Thermal correction to Gibbs Free Energy 0.185310 Eh
Sum of electronic and zero-point Energies -1348.370892 Eh
Sum of electronic and thermal Energies -1348.353748 Eh
Sum of electronic and thermal Enthalpies -1348.352804 Eh
Sum of electronic and thermal Free Energies -1348.417962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5051 -0.0003 1.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3831 -128.1476 -145.1174 0.0001 0.0011 0.0024

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