GENERAL INFO

Title: S_15_P_1_15_O_P_1_15_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487348
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2OS
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 1.450732
C1 H9 1.089065
C1 H8 1.088627
C1 H10 1.095722
N2 H11 1.013143
N2 S3 1.713076
S3 O7 1.476629
S3 N4 1.688349
N4 C5 1.451056
N4 C6 1.449662
C5 H12 1.087325
C5 H14 1.094197
C5 H13 1.090560
C6 H16 1.095789
C6 H15 1.090071
C6 H17 1.090718

Total SCF energy

Value Units
Total Energy -702.10865998 Eh
Nuclear Repulsion 434.47164383 Eh
Electronic Energy -1136.58030381 Eh
One Electron Energy -1825.75628476 Eh
Two Electron Energy 689.17598095 Eh
Potential Energy -1401.33788834 Eh
Kinetic Energy 699.22922836 Eh
Virial Ratio 2.00411801

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.82983 1.20605 0.37622
y 5.46231 -5.07069 0.39162
z -5.80595 4.70275 -1.10319
μ [Debye] 3.12542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -702.10865998 Eh
Dispersion correction -0.00877597 Eh
Final Single Point Energy -702.08540507 Eh
Nuclear Repulsion 434.47164383 Eh
Zero point vibrational energy 0.14723586 Eh
Total enthalpy -701.92809335 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01092763 Eh
Rotational entropy 0.01334734 Eh
Translational entropy 0.01915503 Eh
Final entropy 0.04343 Eh
Final Gibbs free energy -701.97152335 Eh

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