| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccccc2)N3CC[NH+](CC3)C)CN(CC(C)C)C(=O)C(C)(C)CCl |
| Molar mass | 460.28431 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61073 |
| Number of basis functions | 562 |
| Zero Point Vibrational Energy | 0.670413 |
| InChI | InChI=1/C25H39ClN5O/c1-19(2)16-30(24(32)25(4,5)18-26)17-22-20(3)27-31(21-10-8-7-9-11-21)23(22)29-14-12-28(6)13-15-29/h7-11,19,28H,12-18H2,1-6H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1775.093537 |
| Input SMILES | ClCC(C(=O)N(Cc1c(C)nn(c1N1CC[NH+](CC1)C)c1ccccc1)CC(C)C)(C)C |
| Number of orbitals | 562 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C25H39ClN5O/c1-19(2)16-30(24(32)25(4,5)18-26)17-22-20(3)27-31(21-10-8-7-9-11-21)23(22)29-14-12-28(6)13-15-29/h7-11,19,28H,12-18H2,1-6H3 |
| Total Energy | -1775.061781 |
| Entropy | 3.299950D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1775.060837 |
| Standard InChI Key | InChIKey=KOERZCJQBKQCRX-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C]([C]1CN(CC(C)C)C(=O)C(C)(C)CCl)N3CC[NH](C)CC3 |
| SMILES | ClCC(C(=O)N(C[C]1[C]([N][N@@]([C]1N1CC[NH](CC1)C)[C]1[CH][CH][CH][CH][CH]1)C)CC(C)C)(C)C |
| Gibbs energy | -1775.159225 |
| Thermal correction to Energy | 0.70217 |
| Thermal correction to Enthalpy | 0.703114 |
| Thermal correction to Gibbs energy | 0.604725 |
