| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)OCC(=O)N/N=C\2/c3ccccc3N(C2=O)C[NH+]4C[C@@]5(C[C@H]4CC(C5)(C)C)C |
| Molar mass | 489.28657 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.52363 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.673511 |
| InChI | InChI=1/C29H37N4O3/c1-19-9-8-12-24(20(19)2)36-15-25(34)30-31-26-22-10-6-7-11-23(22)33(27(26)35)18-32-17-29(5)14-21(32)13-28(3,4)16-29/h6-12,21,32H,13-18H2,1-5H3,(H,30,34)/t21-,29-/m1/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1561.225169 |
| Input SMILES | O=C(COc1cccc(c1C)C)N/N=C\1/c2ccccc2N(C1=O)C[NH+]1C[C@@]2(C[C@H]1CC(C2)(C)C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C29H37N4O3/c1-19-9-8-12-24(20(19)2)36-15-25(34)30-31-26-22-10-6-7-11-23(22)33(27(26)35)18-32-17-29(5)14-21(32)13-28(3,4)16-29/h6-12,21,32H,13-18H2,1-5H3,(H,30,34)/t21-,29-/m1/s1 |
| Total Energy | -1561.19341 |
| Entropy | 3.372430D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1561.192466 |
| Standard InChI Key | InChIKey=UTNKQTMJDXBJHL-ONOMSOESSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](OCC(=O)NN=C2[C]3[CH][CH][CH][CH][C]3N(C[NH]4C[C@]5(C)C[C@H]4CC(C)(C)C5)C2=O)[C]1C |
| SMILES | O=C1N(C[NH]2C[C@@]3(C[C@H]2CC(C3)(C)C)C)[C]2[C]([CH][CH][CH][CH]2)C1=[N][NH]C(=O)CO[C]1[CH][CH][CH][C]([C]1C)C |
| Gibbs energy | -1561.293015 |
| Thermal correction to Energy | 0.705269 |
| Thermal correction to Enthalpy | 0.706213 |
| Thermal correction to Gibbs energy | 0.605664 |
