| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12[C@@H]3C(=c4ccccc4=[NH+]3)CCN1C(=O)N(C2=O)c5cccc(c5)C(=O)NC6CCCC6 |
| Molar mass | 443.20832 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.0175 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.534273 |
| InChI | InChI=1/C26H27N4O3/c1-26-22-20(19-11-4-5-12-21(19)28-22)13-14-29(26)25(33)30(24(26)32)18-10-6-7-16(15-18)23(31)27-17-8-2-3-9-17/h4-7,10-12,15,17,22,28H,2-3,8-9,13-14H2,1H3,(H,27,31)/t22-,26-/m0/s1/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1442.028934 |
| Input SMILES | O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)[C@H]1[NH+]=c3c(=C1CC2)cccc3)NC1CCCC1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C26H27N4O3/c1-26-22-20(19-11-4-5-12-21(19)28-22)13-14-29(26)25(33)30(24(26)32)18-10-6-7-16(15-18)23(31)27-17-8-2-3-9-17/h4-7,10-12,15,17,22,28H,2-3,8-9,13-14H2,1H3,(H,27,31)/t22-,26-/m0/s1 |
| Total Energy | -1442.002368 |
| Entropy | 2.999094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1442.001424 |
| Standard InChI Key | InChIKey=LUOMCHOELQOIJO-NVQXNPDNSA-N |
| Final Isomeric SMILES | C[C@@]12[C@H]3N[C]4C=CC=CC4=C3CCN1C(=O)N([C]5[CH][CH][CH][C]([CH]5)C(=O)NC6CCCC6)C2=O |
| SMILES | O=C([C]1[CH][CH][CH][C]([CH]1)N1C(=O)N2[C@@](C1=O)(C)[C@H]1[NH][C]3[C](=C1CC2)[CH]=[CH][CH]=[CH]3)NC1CCCC1 |
| Gibbs energy | -1442.090842 |
| Thermal correction to Energy | 0.560839 |
| Thermal correction to Enthalpy | 0.561783 |
| Thermal correction to Gibbs energy | 0.472365 |
