GENERAL INFO

Title: 000065921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 4 O 4 S 1
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: -1690.43178095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9946 -8.2160 5.8478 10.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1864 -161.3804 -173.7028 27.6098 6.5292 -10.7406

JOB |

Energies

Energy Value Units
SCF Done: -1690.43173567 Eh
Zero-point correction 0.372899 Eh
Thermal correction to Energy 0.400269 Eh
Thermal correction to Enthalpy 0.401213 Eh
Thermal correction to Gibbs Free Energy 0.309813 Eh
Sum of electronic and zero-point Energies -1690.058836 Eh
Sum of electronic and thermal Energies -1690.031466 Eh
Sum of electronic and thermal Enthalpies -1690.030522 Eh
Sum of electronic and thermal Free Energies -1690.121922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6994 10.1359 0.7938 10.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2859 -151.7124 -178.3474 -20.0351 -23.8772 5.1929

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