GENERAL INFO

Title: 000271043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N10O2S
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: -1904.84068176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1519 0.6268 4.2116 8.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8331 -166.2740 -207.9393 -9.2312 31.0737 -11.0362

JOB |

Energies

Energy Value Units
SCF Done: -1904.84062993 Eh
Zero-point correction 0.375303 Eh
Thermal correction to Energy 0.404266 Eh
Thermal correction to Enthalpy 0.405210 Eh
Thermal correction to Gibbs Free Energy 0.312606 Eh
Sum of electronic and zero-point Energies -1904.465327 Eh
Sum of electronic and thermal Energies -1904.436364 Eh
Sum of electronic and thermal Enthalpies -1904.435420 Eh
Sum of electronic and thermal Free Energies -1904.528024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7743 1.1272 4.7036 8.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2033 -165.9967 -213.7416 -19.7763 -24.2800 -6.0006

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