GENERAL INFO

Title: S_16_P_1_16_O_P_1_16_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487360
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OS
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
C1 N2 1.449123
C1 H11 1.088360
C1 H10 1.090643
C1 H9 1.098052
N2 S4 1.727037
N2 C3 1.449605
C3 H14 1.098334
C3 H12 1.090769
C3 H13 1.085815
S4 N5 1.689190
S4 O8 1.477109
N5 C6 1.450502
N5 C7 1.450990
C6 H17 1.090117
C6 H15 1.090689
C6 H16 1.095696
C7 H18 1.087294
C7 H19 1.094114
C7 H20 1.090517

Total SCF energy

Value Units
Total Energy -741.33552088 Eh
Nuclear Repulsion 533.37335645 Eh
Electronic Energy -1274.70887733 Eh
One Electron Energy -2075.24480638 Eh
Two Electron Energy 800.53592905 Eh
Potential Energy -1479.42885061 Eh
Kinetic Energy 738.09332973 Eh
Virial Ratio 2.00439266

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.20458 -0.19861 0.00597
y 6.18420 -5.01944 1.16476
z -2.88052 2.96913 0.08861
μ [Debye] 2.96918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -741.33552088 Eh
Dispersion correction -0.01105319 Eh
Final Single Point Energy -741.30851877 Eh
Nuclear Repulsion 533.37335645 Eh
Zero point vibrational energy 0.1759773 Eh
Total enthalpy -741.12116446 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01310887 Eh
Rotational entropy 0.01365584 Eh
Translational entropy 0.01930894 Eh
Final entropy 0.04607365 Eh
Final Gibbs free energy -741.16723811 Eh

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