| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N1CCC2(CC1)[C@H]3C(=c4ccccc4=[NH+]3)C[C@@H](N2)c5[nH]c(c[nH+]5)c6ccccc6 |
| Molar mass | 427.23721 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.98811 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.558192 |
| InChI | InChI=1/C26H29N5O/c1-17(32)31-13-11-26(12-14-31)24-20(19-9-5-6-10-21(19)28-24)15-22(30-26)25-27-16-23(29-25)18-7-3-2-4-8-18/h2-10,16,22,24,27-30H,11-15H2,1H3/t22-,24-/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1347.544696 |
| Input SMILES | CC(=O)N1CCC2(CC1)N[C@H](CC1=c3c(=[NH+][C@@H]21)cccc3)c1[nH+]cc([nH]1)c1ccccc1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H29N5O/c1-17(32)31-13-11-26(12-14-31)24-20(19-9-5-6-10-21(19)28-24)15-22(30-26)25-27-16-23(29-25)18-7-3-2-4-8-18/h2-10,16,22,24,27-30H,11-15H2,1H3/t22-,24-/m1/s1 |
| Total Energy | -1347.519767 |
| Entropy | 2.827503D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1347.518823 |
| Standard InChI Key | InChIKey=CXAWZIXUCHSKDW-ISKFKSNPSA-N |
| Final Isomeric SMILES | CC(=O)N1CCC2(CC1)N[C@H](CC3=C4C=CC=C[C]4N[C@@H]23)[C]5NC=C(N5)[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | CC(=O)N1CCC2(CC1)N[C@H](CC1=[C]3[C]([NH][C@@H]21)[CH]=[CH][CH]=[CH]3)[C]1[NH]C=C([NH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1347.603125 |
| Thermal correction to Energy | 0.583121 |
| Thermal correction to Enthalpy | 0.584065 |
| Thermal correction to Gibbs energy | 0.499764 |
