GENERAL INFO

Title: S_30_P_1_30_O_P_1_30_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487552
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2OS
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 H10 1.013190
N1 H11 1.012964
N1 S2 1.709325
S2 N3 1.698329
S2 O9 1.467978
N3 C8 1.399464
N3 C4 1.396462
C4 C5 1.328386
C4 H12 1.082548
C5 H13 1.081616
C5 C6 1.499828
C6 H14 1.096348
C6 H15 1.097408
C6 C7 1.500383
C7 C8 1.328595
C7 H16 1.081856
C8 H17 1.079944

Total SCF energy

Value Units
Total Energy -776.91879926 Eh
Nuclear Repulsion 547.84803758 Eh
Electronic Energy -1324.76683684 Eh
One Electron Energy -2151.88649313 Eh
Two Electron Energy 827.11965629 Eh
Potential Energy -1550.41877282 Eh
Kinetic Energy 773.49997356 Eh
Virial Ratio 2.00441994

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.59046 6.75820 0.16774
y -4.32631 3.44574 -0.88057
z 0.49029 0.49720 0.98749
μ [Debye] 3.38992

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -776.91879926 Eh
Dispersion correction -0.01015139 Eh
Final Single Point Energy -776.89934585 Eh
Nuclear Repulsion 547.84803758 Eh
Zero point vibrational energy 0.13711307 Eh
Total enthalpy -776.75253953 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01002814 Eh
Rotational entropy 0.01387675 Eh
Translational entropy 0.01938956 Eh
Final entropy 0.04329445 Eh
Final Gibbs free energy -776.79583398 Eh

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