GENERAL INFO

Title: 000267718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N7O3S
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: -1779.76035512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1451 -2.0854 -7.4505 9.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9411 -188.1683 -183.1740 -4.0644 -1.1855 -26.2626

JOB |

Energies

Energy Value Units
SCF Done: -1779.76037837 Eh
Zero-point correction 0.390524 Eh
Thermal correction to Energy 0.419313 Eh
Thermal correction to Enthalpy 0.420258 Eh
Thermal correction to Gibbs Free Energy 0.326612 Eh
Sum of electronic and zero-point Energies -1779.369854 Eh
Sum of electronic and thermal Energies -1779.341065 Eh
Sum of electronic and thermal Enthalpies -1779.340121 Eh
Sum of electronic and thermal Free Energies -1779.433767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7418 0.8394 -7.2573 9.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6309 -179.9397 -189.8057 -6.4500 7.3392 24.4415

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