| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCSc1nc(c2c3c(sc2n1)COC(C3)(C)C)N4CC[NH+](CC4)CC(=O)N5CCCC5 |
| Molar mass | 490.23104 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6948 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.638639 |
| InChI | InChI=1/C24H36N5O2S2/c1-4-13-32-23-25-21(20-17-14-24(2,3)31-16-18(17)33-22(20)26-23)29-11-9-27(10-12-29)15-19(30)28-7-5-6-8-28/h27H,4-16H2,1-3H3 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2145.984366 |
| Input SMILES | CCCSc1nc(N2CC[NH+](CC2)CC(=O)N2CCCC2)c2c(n1)sc1c2CC(OC1)(C)C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C24H36N5O2S2/c1-4-13-32-23-25-21(20-17-14-24(2,3)31-16-18(17)33-22(20)26-23)29-11-9-27(10-12-29)15-19(30)28-7-5-6-8-28/h27H,4-16H2,1-3H3 |
| Total Energy | -2145.953747 |
| Entropy | 3.235251D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2145.952803 |
| Standard InChI Key | InChIKey=LFUQJHSLGPUQOU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCS[C]1[N][C]2SC3=C(CC(C)(C)OC3)[C]2[C]([N]1)N4CC[NH](CC4)CC(=O)N5CCCC5 |
| SMILES | CCCS[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CC(OC1)(C)C)N1CC[NH](CC1)C[C]([N]1CCCC1)=O |
| Gibbs energy | -2146.049262 |
| Thermal correction to Energy | 0.669258 |
| Thermal correction to Enthalpy | 0.670202 |
| Thermal correction to Gibbs energy | 0.573743 |
