GENERAL INFO

Title: 000118727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 4 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: -1561.40252990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7044 0.8468 0.9564 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8780 -170.4637 -162.7508 -12.3624 8.9555 -0.1433

JOB |

Energies

Energy Value Units
SCF Done: -1561.40246078 Eh
Zero-point correction 0.307544 Eh
Thermal correction to Energy 0.330705 Eh
Thermal correction to Enthalpy 0.331649 Eh
Thermal correction to Gibbs Free Energy 0.252661 Eh
Sum of electronic and zero-point Energies -1561.094917 Eh
Sum of electronic and thermal Energies -1561.071755 Eh
Sum of electronic and thermal Enthalpies -1561.070811 Eh
Sum of electronic and thermal Free Energies -1561.149800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5152 -1.6774 -1.1503 6.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8507 -171.2547 -161.1121 4.8551 -14.3004 2.6349

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