GENERAL INFO

Title: 000281375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O4S
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: -1688.97826629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7829 1.4894 0.2591 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0517 -184.8398 -179.7892 17.6191 0.2696 -15.8641

JOB |

Energies

Energy Value Units
SCF Done: -1688.97820832 Eh
Zero-point correction 0.345072 Eh
Thermal correction to Energy 0.372721 Eh
Thermal correction to Enthalpy 0.373665 Eh
Thermal correction to Gibbs Free Energy 0.281972 Eh
Sum of electronic and zero-point Energies -1688.633136 Eh
Sum of electronic and thermal Energies -1688.605488 Eh
Sum of electronic and thermal Enthalpies -1688.604543 Eh
Sum of electronic and thermal Free Energies -1688.696236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3924 1.5198 0.6575 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5383 -169.2428 -184.4898 21.2778 10.2110 -10.7887

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