| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=S)N1CCN(CC1)c2nc3c(c4c(s3)CCCC4)c(=O)n2CC(C)C |
| Molar mass | 433.197 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77617 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.551457 |
| InChI | InChI=1/C21H32N5OS2/c1-4-22-21(28)25-11-9-24(10-12-25)20-23-18-17(19(27)26(20)13-14(2)3)15-7-5-6-8-16(15)29-18/h14,22,28H,4-13H2,1-3H3 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1954.902624 |
| Input SMILES | CCNC(=S)N1CCN(CC1)c1nc2sc3c(c2c(=O)n1CC(C)C)CCCC3 |
| Number of orbitals | 505 |
| Number of virtual orbitals | 389 |
| Standard InChI | InChI=1S/C21H32N5OS2/c1-4-22-21(28)25-11-9-24(10-12-25)20-23-18-17(19(27)26(20)13-14(2)3)15-7-5-6-8-16(15)29-18/h14,22,28H,4-13H2,1-3H3 |
| Total Energy | -1954.875679 |
| Entropy | 2.943049D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1954.874735 |
| Standard InChI Key | InChIKey=YINIIHGAGZYOGK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN[C](S)N1CCN(CC1)[C]2[N][C]3SC4=C(CCCC4)[C]3C(=O)N2CC(C)C |
| SMILES | CC[NH][C]([N]1CC[N@](CC1)[C]1[N][C]2SC3=[C]([C]2C(=O)N1CC(C)C)CCCC3)S |
| Gibbs energy | -1954.962482 |
| Thermal correction to Energy | 0.578401 |
| Thermal correction to Enthalpy | 0.579346 |
| Thermal correction to Gibbs energy | 0.491598 |
