| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1c(c2c(s1)CCC2)C(=O)N)N3CC[NH+](CC3)CC(=O)N4CCCCCC4 |
| Molar mass | 462.25389 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85399 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.638893 |
| InChI | InChI=1/C23H36N5O3S/c1-16(22(31)25-23-20(21(24)30)17-7-6-8-18(17)32-23)27-13-11-26(12-14-27)15-19(29)28-9-4-2-3-5-10-28/h16,26H,2-15H2,1H3,(H2,24,30)(H,25,31)/t16-/m1/s1/f/h25H,24H2 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1785.490886 |
| Input SMILES | C[C@H](C(=O)Nc1sc2c(c1C(=O)N)CCC2)N1CC[NH+](CC1)CC(=O)N1CCCCCC1 |
| Number of orbitals | 556 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H36N5O3S/c1-16(22(31)25-23-20(21(24)30)17-7-6-8-18(17)32-23)27-13-11-26(12-14-27)15-19(29)28-9-4-2-3-5-10-28/h16,26H,2-15H2,1H3,(H2,24,30)(H,25,31)/t16-/m1/s1 |
| Total Energy | -1785.461389 |
| Entropy | 3.171457D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1785.460444 |
| Standard InChI Key | InChIKey=AACTYZOZZQGNTI-MRXNPFEDSA-N |
| Final Isomeric SMILES | C[C@@H](N1CC[NH](CC1)CC(=O)N2CCCCCC2)C(=O)N[C]3SC4=C(CCC4)[C]3C(N)=O |
| SMILES | O=C([C@H](N1CC[NH](CC1)C[C]([N]1CCCCCC1)=O)C)N[C]1SC2=[C]([C]1[C]([NH2])=O)CCC2 |
| Gibbs energy | -1785.555001 |
| Thermal correction to Energy | 0.66839 |
| Thermal correction to Enthalpy | 0.669335 |
| Thermal correction to Gibbs energy | 0.574778 |
