| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CC[NH+]1CCN(CC1)c2c3c4c(sc3nc(n2)SCC(=O)NC5CCCCC5)CCCC4 |
| Molar mass | 486.23613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56882 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.640788 |
| InChI | InChI=1/C25H36N5OS2/c1-2-12-29-13-15-30(16-14-29)23-22-19-10-6-7-11-20(19)33-24(22)28-25(27-23)32-17-21(31)26-18-8-4-3-5-9-18/h2,18,29H,1,3-17H2,(H,26,31)/f/h26H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2108.981688 |
| Input SMILES | C=CC[NH+]1CCN(CC1)c1nc(SCC(=O)NC2CCCCC2)nc2c1c1CCCCc1s2 |
| Number of orbitals | 575 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C25H36N5OS2/c1-2-12-29-13-15-30(16-14-29)23-22-19-10-6-7-11-20(19)33-24(22)28-25(27-23)32-17-21(31)26-18-8-4-3-5-9-18/h2,18,29H,1,3-17H2,(H,26,31) |
| Total Energy | -2108.951756 |
| Entropy | 3.249338D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2108.950812 |
| Standard InChI Key | InChIKey=UAIDNLCVMSMGMM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C=CC[NH]1CCN(CC1)[C]2[N][C]([N][C]3SC4=C(CCCC4)[C]23)SCC(=O)NC5CCCCC5 |
| SMILES | C=CC[NH]1CCN(CC1)[C]1[N][C]([N][C]2[C]1[C]1=C(S2)CCCC1)SCC(=O)NC1CCCCC1 |
| Gibbs energy | -2109.047691 |
| Thermal correction to Energy | 0.67072 |
| Thermal correction to Enthalpy | 0.671664 |
| Thermal correction to Gibbs energy | 0.574785 |
