| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]12[C@@H]3C(=c4cc(ccc4=[NH+]3)OC)CCN1C(=O)N(C2=O)c5ccccc5C(=O)NC[C@@H]6CCCO6 |
| Molar mass | 489.2138 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.762 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.576672 |
| InChI | InChI=1/C27H32N4O5/c1-27-23-18(20-14-16(35-2)9-10-21(20)29-23)11-12-30(27)26(34)31(25(27)33)22-8-4-3-7-19(22)24(32)28-15-17-6-5-13-36-17/h3-4,7-10,14,17,21,23-24,28-29,32H,5-6,11-13,15H2,1-2H3/t17-,21-,23-,24-,27-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1630.735629 |
| Input SMILES | COc1ccc2=[NH+][C@H]3C(=c2c1)CCN1[C@]3(C)C(=O)N(C1=O)c1ccccc1C(=O)NC[C@@H]1CCCO1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H32N4O5/c1-27-23-18(20-14-16(35-2)9-10-21(20)29-23)11-12-30(27)26(34)31(25(27)33)22-8-4-3-7-19(22)24(32)28-15-17-6-5-13-36-17/h3-4,7-10,14,17,21,23-24,28-29,32H,5-6,11-13,15H2,1-2H3/t17-,21-,23-,24-,27-/m0/s1 |
| Total Energy | -1630.706226 |
| Entropy | 3.147040D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1630.705281 |
| Standard InChI Key | InChIKey=FBNJPHPRAMPBMO-FMPQKLDVSA-N |
| Final Isomeric SMILES | COC1=CC2=C3CCN4C(=O)N(C(=O)[C@]4(C)[C@H]3N[C@H]2C=C1)c5ccccc5[C@H](O)NC[C@@H]6CCCO6 |
| SMILES | COC1=CC2=C3CCN4[C@]([C@H]3N[C@H]2C=C1)(C)C(=O)N(C4=O)c1ccccc1[C@@H](NC[C@@H]1CCCO1)O |
| Gibbs energy | -1630.79911 |
| Thermal correction to Energy | 0.606075 |
| Thermal correction to Enthalpy | 0.607019 |
| Thermal correction to Gibbs energy | 0.51319 |
