GENERAL INFO

Title: 000280406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2S
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: -1428.13288771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3632 -4.2366 -3.5314 5.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7693 -159.0147 -141.9245 -4.6155 -17.9320 -17.8127

JOB |

Energies

Energy Value Units
SCF Done: -1428.13284112 Eh
Zero-point correction 0.306433 Eh
Thermal correction to Energy 0.328712 Eh
Thermal correction to Enthalpy 0.329656 Eh
Thermal correction to Gibbs Free Energy 0.250715 Eh
Sum of electronic and zero-point Energies -1427.826408 Eh
Sum of electronic and thermal Energies -1427.804130 Eh
Sum of electronic and thermal Enthalpies -1427.803185 Eh
Sum of electronic and thermal Free Energies -1427.882126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0733 1.7161 -5.2539 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4280 -138.4675 -165.5948 11.5264 -14.5641 7.8351

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