| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC=C2[C@]1([C@H]([C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH2+]CCc4c[nH]c5c4cc(cc5)OC)O)C |
| Molar mass | 439.25968 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71521 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.629122 |
| InChI | InChI=1/C26H35N2O4/c1-15-5-4-6-17-11-22-23(24(29)26(15,17)2)20(25(30)32-22)14-27-10-9-16-13-28-21-8-7-18(31-3)12-19(16)21/h6-8,12-13,15,20,22-24,28-29H,4-5,9-11,14,27H2,1-3H3/t15-,20-,22-,23-,24+,26+/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1412.472481 |
| Input SMILES | COc1ccc2c(c1)c(c[nH]2)CC[NH2+]C[C@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C(=CCC[C@H]1C)C2)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C26H35N2O4/c1-15-5-4-6-17-11-22-23(24(29)26(15,17)2)20(25(30)32-22)14-27-10-9-16-13-28-21-8-7-18(31-3)12-19(16)21/h6-8,12-13,15,20,22-24,28-29H,4-5,9-11,14,27H2,1-3H3/t15-,20-,22-,23-,24+,26+/m1/s1 |
| Total Energy | -1412.444621 |
| Entropy | 3.007479D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1412.443677 |
| Standard InChI Key | InChIKey=AYPRZJOGUADQLL-JVGGEPNDSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2NC=C(CC[NH2]C[C@@H]3[C@H]4[C@H](O)[C@@]5(C)[C@H](C)CCC=C5C[C@H]4OC3=O)[C]2[CH]1 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)[C](=CN2)CC[NH2]C[C@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C(=CCC[C@H]1C)C2)C |
| Gibbs energy | -1412.533345 |
| Thermal correction to Energy | 0.656982 |
| Thermal correction to Enthalpy | 0.657926 |
| Thermal correction to Gibbs energy | 0.568258 |
