| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 |
| Molar mass | 464.1644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71113 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.517848 |
| InChI | InChI=1/C25H26N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27-28H,3,11-12,14H2,1-2H3,(H,26,29)/t22-/m1/s1/f/h29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1821.433291 |
| Input SMILES | COc1cc(ccc1OC(=O)c1ccccc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)CC |
| Number of orbitals | 551 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H26N3O4S/c1-3-28-12-11-17-20(14-28)33-24-21(17)23(29)26-22(27-24)16-9-10-18(19(13-16)31-2)32-25(30)15-7-5-4-6-8-15/h4-10,13,22,27-28H,3,11-12,14H2,1-2H3,(H,26,29)/t22-/m1/s1 |
| Total Energy | -1821.40552 |
| Entropy | 3.074929D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1821.404575 |
| Standard InChI Key | InChIKey=XNUFYIVKUXWNBT-JOCHJYFZSA-N |
| Final Isomeric SMILES | CC[NH]1CCC2=C(C1)S[C]3N[C@@H](N=C(O)[C]23)[C]4[CH][CH][C](OC(=O)[C]5[CH][CH][CH][CH][CH]5)[C]([CH]4)OC |
| SMILES | CC[NH]1CC[C]2=C(C1)S[C]1[C]2C(=N[C@H](N1)[C]1[CH][CH][C]([C]([CH]1)OC)OC(=O)[C]1[CH][CH][CH][CH][CH]1)O |
| Gibbs energy | -1821.496254 |
| Thermal correction to Energy | 0.545619 |
| Thermal correction to Enthalpy | 0.546564 |
| Thermal correction to Gibbs energy | 0.454885 |
