| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCc2c(sc3c2c(=O)[nH]c(n3)C[NH+](Cc4ccccc4)C[C@@H](COC(C)(C)C)O)C1 |
| Molar mass | 470.24774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40773 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.639876 |
| InChI | InChI=1/C26H36N3O3S/c1-17-10-11-20-21(12-17)33-25-23(20)24(31)27-22(28-25)15-29(13-18-8-6-5-7-9-18)14-19(30)16-32-26(2,3)4/h5-9,17,19,29-30H,10-16H2,1-4H3,(H,27,28,31)/t17-,19+/m1/s1/f/h27H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1790.18302 |
| Input SMILES | O[C@@H](C[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C3)C)Cc1ccccc1)COC(C)(C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C26H36N3O3S/c1-17-10-11-20-21(12-17)33-25-23(20)24(31)27-22(28-25)15-29(13-18-8-6-5-7-9-18)14-19(30)16-32-26(2,3)4/h5-9,17,19,29-30H,10-16H2,1-4H3,(H,27,28,31)/t17-,19+/m1/s1 |
| Total Energy | -1790.152453 |
| Entropy | 3.276606D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1790.151509 |
| Standard InChI Key | InChIKey=IXLRWCVPRHIBOY-MJGOQNOKSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC2=C(C1)S[C]3N=C(C[NH](C[C]4[CH][CH][CH][CH][CH]4)C[C@H](O)COC(C)(C)C)NC(=O)[C]23 |
| SMILES | O[C@@H](C[NH](C[C]1[CH][CH][CH][CH][CH]1)CC1=N[C]2[C]([C]3=C(S2)C[C@@H](CC3)C)C(=O)N1)COC(C)(C)C |
| Gibbs energy | -1790.249201 |
| Thermal correction to Energy | 0.670443 |
| Thermal correction to Enthalpy | 0.671387 |
| Thermal correction to Gibbs energy | 0.573694 |
