| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)[C@@H](CNC(=O)CCc2[nH]c(=O)c3c4c(sc3n2)CCCC4)c5cccs5 |
| Molar mass | 485.2045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3786 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.603394 |
| InChI | InChI=1/C25H33N4O2S2/c1-16-10-12-29(13-11-16)18(20-7-4-14-32-20)15-26-22(30)9-8-21-27-24(31)23-17-5-2-3-6-19(17)33-25(23)28-21/h4,7,14,16,18,29H,2-3,5-6,8-13,15H2,1H3,(H,26,30)(H,27,28,31)/t18-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2127.728325 |
| Input SMILES | CC1CC[NH+](CC1)[C@H](c1cccs1)CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 |
| Number of orbitals | 569 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N4O2S2/c1-16-10-12-29(13-11-16)18(20-7-4-14-32-20)15-26-22(30)9-8-21-27-24(31)23-17-5-2-3-6-19(17)33-25(23)28-21/h4,7,14,16,18,29H,2-3,5-6,8-13,15H2,1H3,(H,26,30)(H,27,28,31)/t18-/m0/s1 |
| Total Energy | -2127.6988 |
| Entropy | 3.258326D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2127.697856 |
| Standard InChI Key | InChIKey=AJCIGDLSLCVHGA-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[NH](CC1)[C@@H](CNC(=O)CCC2=N[C]3SC4=C(CCCC4)[C]3C(=O)N2)c5sccc5 |
| SMILES | C[C@@H]1CC[NH](CC1)[C@H](C1=[CH][CH]=CS1)CNC(=O)CCC1=N[C]2[C]([C]3=C(S2)CCCC3)C(=O)N1 |
| Gibbs energy | -2127.795003 |
| Thermal correction to Energy | 0.632918 |
| Thermal correction to Enthalpy | 0.633862 |
| Thermal correction to Gibbs energy | 0.536716 |
