| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CN(C[C@H](O1)C)c2ccc(c[nH+]2)CNC(=O)CCCc3nc(no3)c4ccc(cc4)Cl |
| Molar mass | 470.19589 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.61832 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.553609 |
| InChI | InChI=1/C24H29ClN5O3/c1-16-14-30(15-17(2)32-16)21-11-6-18(12-26-21)13-27-22(31)4-3-5-23-28-24(29-33-23)19-7-9-20(25)10-8-19/h6-12,16-17,26H,3-5,13-15H2,1-2H3,(H,27,31)/t16-,17-/m1/s1/f/h27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1881.29267 |
| Input SMILES | O=C(NCc1ccc([nH+]c1)N1C[C@@H](C)O[C@@H](C1)C)CCCc1onc(n1)c1ccc(cc1)Cl |
| Number of orbitals | 557 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H29ClN5O3/c1-16-14-30(15-17(2)32-16)21-11-6-18(12-26-21)13-27-22(31)4-3-5-23-28-24(29-33-23)19-7-9-20(25)10-8-19/h6-12,16-17,26H,3-5,13-15H2,1-2H3,(H,27,31)/t16-,17-/m1/s1 |
| Total Energy | -1881.263388 |
| Entropy | 3.329130D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.262444 |
| Standard InChI Key | InChIKey=UWPQBOMKLSSRGI-IAGOWNOFSA-N |
| Final Isomeric SMILES | C[C@@H]1CN(C[C@@H](C)O1)[C]2[CH][CH]C(=CN2)CNC(=O)CCCC3=N[C]([N]O3)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | O=C(NC[C]1=CN[C]([CH][CH]1)[N@@]1C[C@@H](C)O[C@@H](C1)C)CCCC1=[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1881.361702 |
| Thermal correction to Energy | 0.582891 |
| Thermal correction to Enthalpy | 0.583835 |
| Thermal correction to Gibbs energy | 0.484577 |
