GENERAL INFO

Title: S_29_P_1_29_O_P_1_29_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487528
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2OS
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 S2 1.461206
S2 N8 1.722014
S2 N3 1.699634
N3 C4 1.380016
N3 C7 1.376072
C4 C5 1.359875
C4 H13 1.077634
C5 C6 1.424953
C5 H14 1.077441
C6 H15 1.077686
C6 C7 1.360521
C7 H16 1.076693
N8 C12 1.374890
N8 C9 1.374594
C9 C10 1.363106
C9 H17 1.077305
C10 C11 1.421257
C10 H18 1.077657
C11 C12 1.363402
C11 H19 1.077623
C12 H20 1.076123

Total SCF energy

Value Units
Total Energy -890.98348166 Eh
Nuclear Repulsion 796.31032209 Eh
Electronic Energy -1687.29380375 Eh
One Electron Energy -2798.90180405 Eh
Two Electron Energy 1111.60800031 Eh
Potential Energy -1777.67714400 Eh
Kinetic Energy 886.69366235 Eh
Virial Ratio 2.00483799

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.43991 -0.52800 -0.08809
y 3.51433 -3.72904 -0.21470
z 5.30245 -4.48579 0.81666
μ [Debye] 2.15797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -890.98348166 Eh
Dispersion correction -0.01337453 Eh
Final Single Point Energy -890.96365046 Eh
Nuclear Repulsion 796.31032209 Eh
Zero point vibrational energy 0.15493946 Eh
Total enthalpy -890.79765146 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01273383 Eh
Rotational entropy 0.01460151 Eh
Translational entropy 0.01970548 Eh
Final entropy 0.04704082 Eh
Final Gibbs free energy -890.84469228 Eh

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