GENERAL INFO

Title: 000271040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N10O2S2
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: -2264.74873770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5648 -2.9641 -3.0425 6.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6005 -217.6553 -198.6784 -30.0155 -7.1063 -10.0745

JOB |

Energies

Energy Value Units
SCF Done: -2264.74869035 Eh
Zero-point correction 0.368060 Eh
Thermal correction to Energy 0.399532 Eh
Thermal correction to Enthalpy 0.400476 Eh
Thermal correction to Gibbs Free Energy 0.299541 Eh
Sum of electronic and zero-point Energies -2264.380630 Eh
Sum of electronic and thermal Energies -2264.349158 Eh
Sum of electronic and thermal Enthalpies -2264.348214 Eh
Sum of electronic and thermal Free Energies -2264.449149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5039 2.8958 3.1934 6.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6509 -196.6150 -221.7068 -7.9214 -23.3200 -9.2135

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