| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN1CCn2c3ccc(cc3[nH+]c2C1)N[C@H]4c5ccc(c(c5C(=O)O4)OC)OC |
| Molar mass | 439.19815 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12255 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.526093 |
| InChI | InChI=1/C23H27N4O5/c1-29-11-10-26-8-9-27-17-6-4-14(12-16(17)25-19(27)13-26)24-22-15-5-7-18(30-2)21(31-3)20(15)23(28)32-22/h4-7,12,22,24-25H,8-11,13H2,1-3H3/t22-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1478.071195 |
| Input SMILES | COCCN1CCn2c(C1)[nH+]c1c2ccc(c1)N[C@@H]1OC(=O)c2c1ccc(c2OC)OC |
| Number of orbitals | 534 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H27N4O5/c1-29-11-10-26-8-9-27-17-6-4-14(12-16(17)25-19(27)13-26)24-22-15-5-7-18(30-2)21(31-3)20(15)23(28)32-22/h4-7,12,22,24-25H,8-11,13H2,1-3H3/t22-/m1/s1 |
| Total Energy | -1478.043544 |
| Entropy | 3.013181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1478.0426 |
| Standard InChI Key | InChIKey=GHLSKYNHPFTHFD-JOCHJYFZSA-N |
| Final Isomeric SMILES | COCCN1CCN2[C](C1)N[C]3[CH][C]([CH][CH][C]23)N[C@@H]4OC(=O)[C]5[C]4[CH][CH][C](OC)[C]5OC |
| SMILES | COCCN1CC[N@@]2[C]([NH][C]3[C]2[CH][CH][C]([CH]3)N[C@@H]2OC(=O)[C]3[C]2[CH][CH][C]([C]3OC)OC)C1 |
| Gibbs energy | -1478.132438 |
| Thermal correction to Energy | 0.553744 |
| Thermal correction to Enthalpy | 0.554688 |
| Thermal correction to Gibbs energy | 0.46485 |
