GENERAL INFO

Title: 000160826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 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: -1502.07584271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4848 0.0290 -1.2265 6.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5649 -140.6582 -166.5079 2.0585 -14.6826 2.2454

JOB |

Energies

Energy Value Units
SCF Done: -1502.07582957 Eh
Zero-point correction 0.288574 Eh
Thermal correction to Energy 0.309740 Eh
Thermal correction to Enthalpy 0.310684 Eh
Thermal correction to Gibbs Free Energy 0.237460 Eh
Sum of electronic and zero-point Energies -1501.787256 Eh
Sum of electronic and thermal Energies -1501.766090 Eh
Sum of electronic and thermal Enthalpies -1501.765145 Eh
Sum of electronic and thermal Free Energies -1501.838370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4628 -0.0778 1.3356 6.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8390 -140.5849 -167.1316 -1.7175 14.0828 1.6107

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