| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(CC1)C(=O)CSc2[nH]c(=O)c(c(n2)N)NC(=O)c3ccc(o3)Br |
| Molar mass | 469.04194 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9593 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.404146 |
| InChI | InChI=1/C17H20BrN5O4S/c1-9-4-6-23(7-5-9)12(24)8-28-17-21-14(19)13(16(26)22-17)20-15(25)10-2-3-11(18)27-10/h2-3,9H,4-8H2,1H3,(H,20,25)(H3,19,21,22,26)/f/h20,22H,19H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -4194.137365 |
| Input SMILES | CC1CCN(CC1)C(=O)CSc1nc(N)c(c(=O)[nH]1)NC(=O)c1ccc(o1)Br |
| Number of orbitals | 479 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C17H20BrN5O4S/c1-9-4-6-23(7-5-9)12(24)8-28-17-21-14(19)13(16(26)22-17)20-15(25)10-2-3-11(18)27-10/h2-3,9H,4-8H2,1H3,(H,20,25)(H3,19,21,22,26) |
| Total Energy | -4194.11208 |
| Entropy | 2.924065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4194.111136 |
| Standard InChI Key | InChIKey=PBUNZRUOOMDGGY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1CCN(CC1)C(=O)CS[C]2[N][C](N)[C](NC(=O)c3oc(Br)cc3)C(=O)N2 |
| SMILES | C[C@@H]1CC[N]([C](=O)CS[C]2[N][C]([C]([C](=O)N2)NC(=O)C2=[CH][CH]=C(O2)Br)[NH2])CC1 |
| Gibbs energy | -4194.198317 |
| Thermal correction to Energy | 0.429432 |
| Thermal correction to Enthalpy | 0.430376 |
| Thermal correction to Gibbs energy | 0.343195 |
