| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2nc(on2)C[NH+]3CCC(CC3)C(=O)NCc4ccc(cc4)CN5CCCC5=O |
| Molar mass | 488.26617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54106 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.640419 |
| InChI | InChI=1/C28H36N5O3/c1-20-4-10-23(11-5-20)27-30-25(36-31-27)19-32-15-12-24(13-16-32)28(35)29-17-21-6-8-22(9-7-21)18-33-14-2-3-26(33)34/h4-11,24,27,31-32H,2-3,12-19H2,1H3,(H,29,35)/t27-/m0/s1/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1576.130629 |
| Input SMILES | O=C(C1CC[NH+](CC1)Cc1onc(n1)c1ccc(cc1)C)NCc1ccc(cc1)CN1CCCC1=O |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H36N5O3/c1-20-4-10-23(11-5-20)27-30-25(36-31-27)19-32-15-12-24(13-16-32)28(35)29-17-21-6-8-22(9-7-21)18-33-14-2-3-26(33)34/h4-11,24,27,31-32H,2-3,12-19H2,1H3,(H,29,35)/t27-/m0/s1 |
| Total Energy | -1576.099339 |
| Entropy | 3.542680D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.098395 |
| Standard InChI Key | InChIKey=AFYBIFGQYPBMOS-MHZLTWQESA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)[C@@H]2NOC(=N2)C[NH]3CC[C@H](CC3)C(=O)NCc4ccc(CN5CCCC5=O)cc4 |
| SMILES | O=C([C@@H]1CC[NH](CC1)CC1=N[C@@H](NO1)c1ccc(cc1)C)NCc1ccc(cc1)CN1CCCC1=O |
| Gibbs energy | -1576.20402 |
| Thermal correction to Energy | 0.671709 |
| Thermal correction to Enthalpy | 0.672653 |
| Thermal correction to Gibbs energy | 0.567028 |
