| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CCN2C[C@@H]3C[C@H]([NH+]4[C@@]3(C2=O)CCC4)c5ccc(cc5)Oc6ncccn6 |
| Molar mass | 441.22905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20311 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.563747 |
| InChI | InChI=1/C27H29N4O2/c32-25-27-13-4-16-31(27)24(18-22(27)19-30(25)17-12-20-6-2-1-3-7-20)21-8-10-23(11-9-21)33-26-28-14-5-15-29-26/h1-3,5-11,14-15,22,24,31H,4,12-13,16-19H2/t22-,24-,27-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1406.137603 |
| Input SMILES | O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCC[NH+]3[C@@H](C2)c1ccc(cc1)Oc1ncccn1 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C27H29N4O2/c32-25-27-13-4-16-31(27)24(18-22(27)19-30(25)17-12-20-6-2-1-3-7-20)21-8-10-23(11-9-21)33-26-28-14-5-15-29-26/h1-3,5-11,14-15,22,24,31H,4,12-13,16-19H2/t22-,24-,27-/m0/s1 |
| Total Energy | -1406.111919 |
| Entropy | 3.025423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1406.110974 |
| Standard InChI Key | InChIKey=ONJUZCQIBWKCBC-DPPGTGKWSA-N |
| Final Isomeric SMILES | O=C1N(CC[C]2[CH][CH][CH][CH][CH]2)C[C@@H]3C[C@@H]([C]4[CH][CH][C]([CH][CH]4)O[C]5[N][CH][CH][CH][N]5)[NH]6CCC[C@@]136 |
| SMILES | O=[C]1[N](CC[C]2[CH][CH][CH][CH][CH]2)C[C@H]2[C@]31CCC[N@@H]3[C@@H](C2)[C]1[CH][CH][C]([CH][CH]1)O[C]1[N][CH][CH][CH][N]1 |
| Gibbs energy | -1406.201177 |
| Thermal correction to Energy | 0.589432 |
| Thermal correction to Enthalpy | 0.590376 |
| Thermal correction to Gibbs energy | 0.500174 |
