GENERAL INFO

Title: S_27_P_1_27_O_P_1_27_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487504
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2OS
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
N1 H9 1.015496
N1 H10 1.011949
N1 S2 1.679282
S2 O8 1.468176
S2 N3 1.728571
N3 C7 1.372805
N3 C4 1.374176
C4 C5 1.364032
C4 H11 1.076195
C5 H12 1.077901
C5 C6 1.420805
C6 H13 1.077698
C6 C7 1.364426
C7 H14 1.076171

Total SCF energy

Value Units
Total Energy -737.71163214 Eh
Nuclear Repulsion 459.19891902 Eh
Electronic Energy -1196.91055116 Eh
One Electron Energy -1922.56796097 Eh
Two Electron Energy 725.65740982 Eh
Potential Energy -1472.34471225 Eh
Kinetic Energy 734.63308011 Eh
Virial Ratio 2.00419060

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.84236 -3.49121 -0.64885
y 3.09243 -2.16882 0.92361
z 2.47982 -2.37073 0.10910
μ [Debye] 2.88241

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.71163214 Eh
Dispersion correction -0.00791365 Eh
Final Single Point Energy -737.69530739 Eh
Nuclear Repulsion 459.19891902 Eh
Zero point vibrational energy 0.10774188 Eh
Total enthalpy -737.57925666 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00749063 Eh
Rotational entropy 0.01347326 Eh
Translational entropy 0.01924462 Eh
Final entropy 0.04020851 Eh
Final Gibbs free energy -737.61946518 Eh

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