| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1nnnn1C2CCCC2)[NH+](Cc3ccc(cc3)C)Cc4cc5c(cc(cc5[nH]c4=O)C)C |
| Molar mass | 485.30289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22732 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.67545 |
| InChI | InChI=1/C29H37N6O/c1-5-27(28-31-32-33-35(28)24-8-6-7-9-24)34(17-22-12-10-19(2)11-13-22)18-23-16-25-21(4)14-20(3)15-26(25)30-29(23)36/h10-16,24,27,34H,5-9,17-18H2,1-4H3,(H,30,36)/t27-/m1/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1520.417061 |
| Input SMILES | CC[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cc2c(C)cc(cc2[nH]c1=O)C)Cc1ccc(cc1)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H37N6O/c1-5-27(28-31-32-33-35(28)24-8-6-7-9-24)34(17-22-12-10-19(2)11-13-22)18-23-16-25-21(4)14-20(3)15-26(25)30-29(23)36/h10-16,24,27,34H,5-9,17-18H2,1-4H3,(H,30,36)/t27-/m1/s1 |
| Total Energy | -1520.384497 |
| Entropy | 3.498809D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.383552 |
| Standard InChI Key | InChIKey=LZLSCCGPBJFWPM-HHHXNRCGSA-N |
| Final Isomeric SMILES | CC[C@H]([C]1[N][N][N]N1C2CCCC2)[NH](C[C]3[CH][CH][C](C)[CH][CH]3)CC4=C[C]5[C](C)[CH][C](C)[CH][C]5N[C]4[O] |
| SMILES | CC[C@H]([C]1[N][N][N][N@@]1C1CCCC1)[NH](CC1=[CH][C]2[C]([CH][C]([CH][C]2N[C]1[O])C)C)C[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1520.487869 |
| Thermal correction to Energy | 0.708014 |
| Thermal correction to Enthalpy | 0.708958 |
| Thermal correction to Gibbs energy | 0.604642 |
