GENERAL INFO

Title: S_15_R_1_15_R_1_15_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487351
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2S
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 2

Bond distances

Atom1 Atom2 Distance
C1 N2 1.490253
C1 H9 1.089387
C1 H7 1.089322
C1 H8 1.088270
N2 H10 1.024183
N2 S3 1.564629
S3 N4 1.563032
N4 C6 1.491240
N4 C5 1.470889
C5 H13 1.087185
C5 H12 1.093451
C5 H11 1.093277
C6 H14 1.089847
C6 H15 1.090234
C6 H16 1.090394

Total SCF energy

Value Units
Total Energy -626.31238768 Eh
Nuclear Repulsion 330.67373346 Eh
Electronic Energy -956.98612114 Eh
One Electron Energy -1489.67547005 Eh
Two Electron Energy 532.68934891 Eh
Potential Energy -1250.32026336 Eh
Kinetic Energy 624.00787568 Eh
Virial Ratio 2.00369308

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.92131 1.91474 -0.00657
y 2.86192 -2.31615 0.54577
z -1.65801 1.36404 -0.29397
μ [Debye] 1.57576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -626.31238768 Eh
Dispersion correction -0.00736451 Eh
Final Single Point Energy -626.29282679 Eh
Nuclear Repulsion 330.67373346 Eh
Zero point vibrational energy 0.14190103 Eh
Total enthalpy -626.14159432 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00974289 Eh
Rotational entropy 0.01302368 Eh
Translational entropy 0.01895626 Eh
Final entropy 0.04172283 Eh
Final Gibbs free energy -626.18331716 Eh

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