| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C[n+]2c3ccccc3n(c2c4ccc(cc4)OC)C)C(C)C |
| Molar mass | 435.26477 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95685 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.623376 |
| InChI | InChI=1/C27H35N2O3/c1-18(2)22-15-10-19(3)16-25(22)32-26(30)17-29-24-9-7-6-8-23(24)28(4)27(29)20-11-13-21(31-5)14-12-20/h6-9,11-14,18-19,22,25H,10,15-17H2,1-5H3/t19-,22-,25+/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1375.556284 |
| Input SMILES | COc1ccc(cc1)c1n(C)c2c([n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C)cccc2 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C27H35N2O3/c1-18(2)22-15-10-19(3)16-25(22)32-26(30)17-29-24-9-7-6-8-23(24)28(4)27(29)20-11-13-21(31-5)14-12-20/h6-9,11-14,18-19,22,25H,10,15-17H2,1-5H3/t19-,22-,25+/m0/s1 |
| Total Energy | -1375.527033 |
| Entropy | 3.153446D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1375.526089 |
| Standard InChI Key | InChIKey=OYTFBHYRZIMPJN-KIVTUJJHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]2N(C)[C]3[CH][CH][CH][CH][C]3N2CC(=O)O[C@@H]4C[C@@H](C)CC[C@H]4C(C)C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]1[N](CC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)[C]2[C]([CH][CH][CH][CH]2)[N]1C |
| Gibbs energy | -1375.620109 |
| Thermal correction to Energy | 0.652628 |
| Thermal correction to Enthalpy | 0.653572 |
| Thermal correction to Gibbs energy | 0.559551 |
