| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@H](c2ccccc2)NC(=O)C[NH+]3CCN(CC3)c4ccccc4[N+](=O)[O-] |
| Molar mass | 445.22397 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54024 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.560335 |
| InChI | InChI=1/C26H29N4O3/c31-26(27-23(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21)20-28-15-17-29(18-16-28)24-13-7-8-14-25(24)30(32)33/h1-14,23,28H,15-20H2,(H,27,31)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1442.985521 |
| Input SMILES | O=C(N[C@H](c1ccccc1)Cc1ccccc1)C[NH+]1CCN(CC1)c1ccccc1[N+](=O)[O-] |
| Number of orbitals | 553 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C26H29N4O3/c31-26(27-23(22-11-5-2-6-12-22)19-21-9-3-1-4-10-21)20-28-15-17-29(18-16-28)24-13-7-8-14-25(24)30(32)33/h1-14,23,28H,15-20H2,(H,27,31)/t23-/m0/s1 |
| Total Energy | -1442.958519 |
| Entropy | 3.092806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1442.957574 |
| Standard InChI Key | InChIKey=CBINKISIQFFSMX-QHCPKHFHSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][CH][C]1N2CC[NH](CC2)CC(=O)N[C@@H](C[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=[C]([NH][C@H]([C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1)C[NH]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1[N]([O])[O] |
| Gibbs energy | -1443.049786 |
| Thermal correction to Energy | 0.587338 |
| Thermal correction to Enthalpy | 0.588282 |
| Thermal correction to Gibbs energy | 0.496071 |
