GENERAL INFO

Title: 000277503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O3S
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: -1542.51173791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6413 1.9011 7.7223 8.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8857 -153.9397 -165.4801 -11.9932 21.1503 -20.1506

JOB |

Energies

Energy Value Units
SCF Done: -1542.51172061 Eh
Zero-point correction 0.335685 Eh
Thermal correction to Energy 0.360080 Eh
Thermal correction to Enthalpy 0.361025 Eh
Thermal correction to Gibbs Free Energy 0.277618 Eh
Sum of electronic and zero-point Energies -1542.176036 Eh
Sum of electronic and thermal Energies -1542.151640 Eh
Sum of electronic and thermal Enthalpies -1542.150696 Eh
Sum of electronic and thermal Free Energies -1542.234103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7580 6.1781 4.9678 8.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8177 -165.2663 -167.4359 -18.1935 -16.6269 -3.6033

Report data Creative Commons License
This HTML file Creative Commons License