| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1nc2c3c4c(c([nH+]c3sc2c(n1)N5CCCCC5)N6CCOCC6)CCCC4 |
| Molar mass | 410.20146 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76228 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.525205 |
| InChI | InChI=1/C22H28N5OS/c1-4-8-26(9-5-1)21-19-18(23-14-24-21)17-15-6-2-3-7-16(15)20(25-22(17)29-19)27-10-12-28-13-11-27/h14,25H,1-13H2 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1593.32866 |
| Input SMILES | C1CCN(CC1)c1ncnc2c1sc1c2c2CCCCc2c([nH+]1)N1CCOCC1 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C22H28N5OS/c1-4-8-26(9-5-1)21-19-18(23-14-24-21)17-15-6-2-3-7-16(15)20(25-22(17)29-19)27-10-12-28-13-11-27/h14,25H,1-13H2 |
| Total Energy | -1593.305982 |
| Entropy | 2.571893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.305038 |
| Standard InChI Key | InChIKey=ZQSDHGWKOJFISS-UHFFFAOYSA-N |
| Final Isomeric SMILES | [CH]1[N][C]2[C](S[C]3N[C]([C]4CCCC[C]4[C]23)N5CCOCC5)[C]([N]1)N6CCCCC6 |
| SMILES | C1CCN(CC1)[C]1[N][CH][N][C]2[C]1S[C]1[C]2[C]2[C]([C](N1)N1CCOCC1)CCCC2 |
| Gibbs energy | -1593.381719 |
| Thermal correction to Energy | 0.547884 |
| Thermal correction to Enthalpy | 0.548828 |
| Thermal correction to Gibbs energy | 0.472146 |
