| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1nc2c3c4c(c([nH+]c3sc2c(n1)NCC[NH+]5CCOCC5)N6CCCCC6)CCCC4 |
| Molar mass | 454.25148 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36881 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.621019 |
| InChI | InChI=1/C24H34N6OS/c1-4-9-30(10-5-1)23-18-7-3-2-6-17(18)19-20-21(32-24(19)28-23)22(27-16-26-20)25-8-11-29-12-14-31-15-13-29/h16,28-29H,1-15H2,(H,25,26,27)/f/h25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1726.65015 |
| Input SMILES | C1CCN(CC1)c1[nH+]c2sc3c(c2c2c1CCCC2)ncnc3NCC[NH+]1CCOCC1 |
| Number of orbitals | 552 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H34N6OS/c1-4-9-30(10-5-1)23-18-7-3-2-6-17(18)19-20-21(32-24(19)28-23)22(27-16-26-20)25-8-11-29-12-14-31-15-13-29/h16,28-29H,1-15H2,(H,25,26,27) |
| Total Energy | -1726.623538 |
| Entropy | 2.930706D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1726.622594 |
| Standard InChI Key | InChIKey=LKFHONDWRHMNLO-UHFFFAOYSA-N |
| Final Isomeric SMILES | [CH]1[N][C](NCC[NH]2CCOCC2)[C]3S[C]4N[C]([C]5CCCC[C]5[C]4[C]3[N]1)N6CCCCC6 |
| SMILES | C1CC[N]([C]2[C]3[C]([C]4[C](N2)S[C]2[C]4[N][CH][N][C]2NCC[NH]2CCOCC2)CCCC3)CC1 |
| Gibbs energy | -1726.709973 |
| Thermal correction to Energy | 0.647631 |
| Thermal correction to Enthalpy | 0.648575 |
| Thermal correction to Gibbs energy | 0.561196 |
