GENERAL INFO

Title: S_32_P_1_32_O_P_1_32_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487576
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2OS
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 1.470328
S2 N3 1.706593
S2 N9 1.705012
N3 C8 1.395546
N3 C4 1.397426
C4 C5 1.328847
C4 H15 1.080505
C5 C6 1.499875
C5 H16 1.081835
C6 H18 1.096369
C6 H17 1.097274
C6 C7 1.499714
C7 C8 1.328427
C7 H19 1.081621
C8 H20 1.083169
N9 C10 1.395395
N9 C14 1.397405
C10 H21 1.083074
C10 C11 1.328496
C11 H22 1.081636
C11 C12 1.499682
C12 H24 1.096531
C12 C13 1.500030
C12 H23 1.097176
C13 C14 1.329039
C13 H25 1.081851
C14 H26 1.080506

Total SCF energy

Value Units
Total Energy -969.40936328 Eh
Nuclear Repulsion 1030.87196431 Eh
Electronic Energy -2000.28132758 Eh
One Electron Energy -3372.21077088 Eh
Two Electron Energy 1371.92944330 Eh
Potential Energy -1933.81833923 Eh
Kinetic Energy 964.40897596 Eh
Virial Ratio 2.00518492

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43295 0.37367 -0.05928
y 0.41586 -1.00390 -0.58805
z -12.67745 11.46182 -1.21564
μ [Debye] 3.43574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -969.40936328 Eh
Dispersion correction -0.01851514 Eh
Final Single Point Energy -969.38238193 Eh
Nuclear Repulsion 1030.87196431 Eh
Zero point vibrational energy 0.21389863 Eh
Total enthalpy -969.15497149 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01722957 Eh
Rotational entropy 0.01505667 Eh
Translational entropy 0.01991037 Eh
Final entropy 0.05219661 Eh
Final Gibbs free energy -969.2071681 Eh

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