| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1nc(c2c3c(sc2n1)CCCC3)N4CC[NH+](CC4)CC(=O)NC5CCCCC5 |
| Molar mass | 474.23613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6812 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.635724 |
| InChI | InChI=1/C24H36N5OS2/c1-2-31-24-26-22(21-18-10-6-7-11-19(18)32-23(21)27-24)29-14-12-28(13-15-29)16-20(30)25-17-8-4-3-5-9-17/h17,28H,2-16H2,1H3,(H,25,30)/f/h25H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2071.153511 |
| Input SMILES | CCSc1nc2sc3c(c2c(n1)N1CC[NH+](CC1)CC(=O)NC1CCCCC1)CCCC3 |
| Number of orbitals | 560 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H36N5OS2/c1-2-31-24-26-22(21-18-10-6-7-11-19(18)32-23(21)27-24)29-14-12-28(13-15-29)16-20(30)25-17-8-4-3-5-9-17/h17,28H,2-16H2,1H3,(H,25,30) |
| Total Energy | -2071.124519 |
| Entropy | 3.153547D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2071.123575 |
| Standard InChI Key | InChIKey=RCZNINMXQFXGRI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCS[C]1[N][C]2SC3=C(CCCC3)[C]2[C]([N]1)N4CC[NH](CC4)CC(=O)NC5CCCCC5 |
| SMILES | CCS[C]1[N][C]2SC3=[C]([C]2[C]([N]1)N1CC[NH](CC1)C[C]([NH]C1CCCCC1)=O)CCCC3 |
| Gibbs energy | -2071.217598 |
| Thermal correction to Energy | 0.664716 |
| Thermal correction to Enthalpy | 0.66566 |
| Thermal correction to Gibbs energy | 0.571637 |
