GENERAL INFO

Title: S_23_P_1_23_O_P_1_23_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487456
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2OS
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 H11 1.011966
N1 S2 1.683421
N1 H12 1.015162
S2 N3 1.720569
S2 O10 1.470996
N3 C4 1.399661
N3 H13 1.010904
C4 C9 1.396347
C4 C5 1.394536
C5 H14 1.084166
C5 C6 1.385431
C6 H15 1.082145
C6 C7 1.386611
C7 H16 1.081455
C7 C8 1.387299
C8 H17 1.082153
C8 C9 1.385884
C9 H18 1.080600

Total SCF energy

Value Units
Total Energy -814.97481622 Eh
Nuclear Repulsion 614.63219664 Eh
Electronic Energy -1429.60701286 Eh
One Electron Energy -2335.96722330 Eh
Two Electron Energy 906.36021044 Eh
Potential Energy -1626.26776732 Eh
Kinetic Energy 811.29295110 Eh
Virial Ratio 2.00453827

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.87223 6.30160 -0.57063
y 4.29845 -2.53156 1.76688
z -1.49759 1.62929 0.13170
μ [Debye] 4.73132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -814.97481622 Eh
Dispersion correction -0.01166403 Eh
Final Single Point Energy -814.95632191 Eh
Nuclear Repulsion 614.63219664 Eh
Zero point vibrational energy 0.14330662 Eh
Total enthalpy -814.8028461 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01076062 Eh
Rotational entropy 0.01419753 Eh
Translational entropy 0.01950288 Eh
Final entropy 0.04446103 Eh
Final Gibbs free energy -814.84730713 Eh

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