| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)NC(=O)N[C@H](CCC(C)C)c2c3c(sc2n4cccc4)C[NH+](CC3)C |
| Molar mass | 465.26881 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21834 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.651647 |
| InChI | InChI=1/C27H37N4OS/c1-5-20-9-11-21(12-10-20)28-27(32)29-23(13-8-19(2)3)25-22-14-17-30(4)18-24(22)33-26(25)31-15-6-7-16-31/h6-7,9-12,15-16,19,23,30H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/t23-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1733.309993 |
| Input SMILES | CCc1ccc(cc1)NC(=O)N[C@@H](c1c(sc2c1CC[NH+](C2)C)n1cccc1)CCC(C)C |
| Number of orbitals | 573 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C27H37N4OS/c1-5-20-9-11-21(12-10-20)28-27(32)29-23(13-8-19(2)3)25-22-14-17-30(4)18-24(22)33-26(25)31-15-6-7-16-31/h6-7,9-12,15-16,19,23,30H,5,8,13-14,17-18H2,1-4H3,(H2,28,29,32)/t23-/m1/s1 |
| Total Energy | -1733.278116 |
| Entropy | 3.435687D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1733.277172 |
| Standard InChI Key | InChIKey=OAAPEAIMMOETNU-HSZRJFAPSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)N[C@H](CCC(C)C)c2c3CC[NH](C)Cc3sc2n4cccc4 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)N[C@@H]([C]1=C(SC2=[C]1CC[NH](C2)C)N1C=[CH][CH]=C1)CCC(C)C |
| Gibbs energy | -1733.379607 |
| Thermal correction to Energy | 0.683524 |
| Thermal correction to Enthalpy | 0.684468 |
| Thermal correction to Gibbs energy | 0.582033 |
