GENERAL INFO

Title: 000299452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O3S
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: -1541.36033538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7730 4.2128 -5.4342 8.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5392 -174.1287 -160.1128 7.9032 -20.2760 6.4856

JOB |

Energies

Energy Value Units
SCF Done: -1541.36036456 Eh
Zero-point correction 0.315070 Eh
Thermal correction to Energy 0.339305 Eh
Thermal correction to Enthalpy 0.340249 Eh
Thermal correction to Gibbs Free Energy 0.256542 Eh
Sum of electronic and zero-point Energies -1541.045295 Eh
Sum of electronic and thermal Energies -1541.021059 Eh
Sum of electronic and thermal Enthalpies -1541.020115 Eh
Sum of electronic and thermal Free Energies -1541.103822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6523 -7.2181 2.6190 8.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4268 -164.0533 -168.5039 10.4740 -12.2535 4.0526

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