| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)Cc2nc(c3c4c(sc3n2)CCC4)N5C[C@@H](C[C@H](C5)C)C |
| Molar mass | 399.25824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74651 |
| Number of basis functions | 494 |
| Zero Point Vibrational Energy | 0.603697 |
| InChI | InChI=1/C23H35N4S/c1-15-7-9-26(10-8-15)14-20-24-22(27-12-16(2)11-17(3)13-27)21-18-5-4-6-19(18)28-23(21)25-20/h15-17,26H,4-14H2,1-3H3/t16-,17-/m1/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1505.899419 |
| Input SMILES | CC1CC[NH+](CC1)Cc1nc2sc3c(c2c(n1)N1C[C@H](C)C[C@H](C1)C)CCC3 |
| Number of orbitals | 494 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C23H35N4S/c1-15-7-9-26(10-8-15)14-20-24-22(27-12-16(2)11-17(3)13-27)21-18-5-4-6-19(18)28-23(21)25-20/h15-17,26H,4-14H2,1-3H3/t16-,17-/m1/s1 |
| Total Energy | -1505.874693 |
| Entropy | 2.716955D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1505.873749 |
| Standard InChI Key | InChIKey=KHGTWIYGTRASSN-IAGOWNOFSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[NH](CC1)C[C]2[N][C]3SC4=C(CCC4)[C]3[C]([N]2)N5C[C@H](C)C[C@@H](C)C5 |
| SMILES | C[C@@H]1CC[NH](CC1)C[C]1[N][C]2SC3=[C]([C]2[C]([N]1)[N@@]1C[C@H](C)C[C@H](C1)C)CCC3 |
| Gibbs energy | -1505.954755 |
| Thermal correction to Energy | 0.628423 |
| Thermal correction to Enthalpy | 0.629367 |
| Thermal correction to Gibbs energy | 0.548361 |
