| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1c2c(sc1n3cccc3)C[NH+](CC2)CC)NC(=O)Nc4ccccc4OCC |
| Molar mass | 453.23242 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01507 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.596931 |
| InChI | InChI=1/C25H33N4O2S/c1-4-19(26-25(30)27-20-11-7-8-12-21(20)31-6-3)23-18-13-16-28(5-2)17-22(18)32-24(23)29-14-9-10-15-29/h7-12,14-15,19,28H,4-6,13,16-17H2,1-3H3,(H2,26,27,30)/t19-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1730.151165 |
| Input SMILES | CCOc1ccccc1NC(=O)N[C@H](c1c2CC[NH+](Cc2sc1n1cccc1)CC)CC |
| Number of orbitals | 550 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H33N4O2S/c1-4-19(26-25(30)27-20-11-7-8-12-21(20)31-6-3)23-18-13-16-28(5-2)17-22(18)32-24(23)29-14-9-10-15-29/h7-12,14-15,19,28H,4-6,13,16-17H2,1-3H3,(H2,26,27,30)/t19-/m0/s1 |
| Total Energy | -1730.121084 |
| Entropy | 3.244877D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1730.12014 |
| Standard InChI Key | InChIKey=XKXAJHYYSABHTP-IBGZPJMESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1NC(=O)N[C@@H](CC)c2c3CC[NH](CC)Cc3sc2n4cccc4 |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1NC(=O)N[C@H]([C]1=C(SC2=[C]1CC[NH](C2)CC)N1C=[CH][CH]=C1)CC |
| Gibbs energy | -1730.216886 |
| Thermal correction to Energy | 0.627013 |
| Thermal correction to Enthalpy | 0.627957 |
| Thermal correction to Gibbs energy | 0.531211 |
