| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(cc1)n2cncn2)[NH+](C)CC(=O)N(CC(C)C)c3c(n(c(=O)[nH]c3=O)CC(C)C)N |
| Molar mass | 497.29886 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40665 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.672044 |
| InChI | InChI=1/C25H39N8O3/c1-16(2)11-31(22-23(26)32(12-17(3)4)25(36)29-24(22)35)21(34)13-30(6)18(5)19-7-9-20(10-8-19)33-15-27-14-28-33/h7-10,14-18,22-23,30H,11-13,26H2,1-6H3,(H,29,35,36)/t18-,22+,23-/m1/s1/f/h29H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1627.611735 |
| Input SMILES | C[C@H](c1ccc(cc1)n1ncnc1)[NH+](CC(=O)N(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)CC(C)C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C25H39N8O3/c1-16(2)11-31(22-23(26)32(12-17(3)4)25(36)29-24(22)35)21(34)13-30(6)18(5)19-7-9-20(10-8-19)33-15-27-14-28-33/h7-10,14-18,22-23,30H,11-13,26H2,1-6H3,(H,29,35,36)/t18-,22+,23-/m1/s1 |
| Total Energy | -1627.577641 |
| Entropy | 3.529297D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1627.576697 |
| Standard InChI Key | InChIKey=LDOQLPGFWXYGFE-YFXJRYMSSA-N |
| Final Isomeric SMILES | CC(C)CN1[C@@H](N)[C@H](N(CC(C)C)C(=O)C[NH](C)[C@H](C)c2ccc(cc2)n3cncn3)C(=O)NC1=O |
| SMILES | C[C@H](c1ccc(cc1)n1ncnc1)[NH](CC(=O)N([C@@H]1C(=O)NC(=O)N([C@H]1N)CC(C)C)CC(C)C)C |
| Gibbs energy | -1627.681923 |
| Thermal correction to Energy | 0.706138 |
| Thermal correction to Enthalpy | 0.707082 |
| Thermal correction to Gibbs energy | 0.601856 |
