GENERAL INFO

Title: 000198589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 4 O 2 S 3
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: -2063.59928636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 2.7638 2.0362 3.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6023 -131.6906 -134.4570 4.5888 -4.1752 15.9949

JOB |

Energies

Energy Value Units
SCF Done: -2063.59923716 Eh
Zero-point correction 0.212110 Eh
Thermal correction to Energy 0.233649 Eh
Thermal correction to Enthalpy 0.234593 Eh
Thermal correction to Gibbs Free Energy 0.156952 Eh
Sum of electronic and zero-point Energies -2063.387127 Eh
Sum of electronic and thermal Energies -2063.365588 Eh
Sum of electronic and thermal Enthalpies -2063.364644 Eh
Sum of electronic and thermal Free Energies -2063.442286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1572 -2.0334 0.8487 3.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4160 -117.0506 -149.2648 6.2045 1.9917 -4.7376

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