| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Cn1c(c(c(=O)n(c1=O)CC(C)C)[C@H]2c3c(c4cc(ccc4[nH]3)OC)CC[NH2+]2)O |
| Molar mass | 441.25018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14024 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.599684 |
| InChI | InChI=1/C24H33N4O4/c1-13(2)11-27-22(29)19(23(30)28(24(27)31)12-14(3)4)21-20-16(8-9-25-21)17-10-15(32-5)6-7-18(17)26-20/h6-7,10,13-14,21,26,29H,8-9,11-12,25H2,1-5H3/t21-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1444.557999 |
| Input SMILES | COc1ccc2c(c1)c1CC[NH2+][C@H](c1[nH]2)c1c(O)n(CC(C)C)c(=O)n(c1=O)CC(C)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H33N4O4/c1-13(2)11-27-22(29)19(23(30)28(24(27)31)12-14(3)4)21-20-16(8-9-25-21)17-10-15(32-5)6-7-18(17)26-20/h6-7,10,13-14,21,26,29H,8-9,11-12,25H2,1-5H3/t21-/m0/s1 |
| Total Energy | -1444.528414 |
| Entropy | 3.100721D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.52747 |
| Standard InChI Key | InChIKey=YDOOXOHFGFQHLG-NRFANRHFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2NC3=C(CC[NH2][C@H]3[C]4[C](O)N(CC(C)C)C(=O)N(CC(C)C)C4=O)[C]2[CH]1 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)[C]1=C(N2)[C@@H]([NH2]CC1)[C]1[C](O)N(CC(C)C)C(=O)N(C1=O)CC(C)C |
| Gibbs energy | -1444.619918 |
| Thermal correction to Energy | 0.629269 |
| Thermal correction to Enthalpy | 0.630213 |
| Thermal correction to Gibbs energy | 0.537765 |
