| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)n2c(=O)c(c([nH]c2=O)[O-])[C@H]3c4cc(c(cc4CC[NH2+]3)OC)OC)C |
| Molar mass | 437.19507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.79931 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.522317 |
| InChI | InChI=1/C24H27N3O5/c1-12-8-13(2)21(14(3)9-12)27-23(29)19(22(28)26-24(27)30)20-16-11-18(32-5)17(31-4)10-15(16)6-7-25-20/h8-11,20H,6-7,25H2,1-5H3,(H,26,28,30)/t20-/m1/s1/f/h26H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1461.732321 |
| Input SMILES | COc1cc2c(cc1OC)CC[NH2+][C@H]2c1c([O-])[nH]c(=O)n(c1=O)c1c(C)cc(cc1C)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H27N3O5/c1-12-8-13(2)21(14(3)9-12)27-23(29)19(22(28)26-24(27)30)20-16-11-18(32-5)17(31-4)10-15(16)6-7-25-20/h8-11,20H,6-7,25H2,1-5H3,(H,26,28,30)/t20-/m1/s1 |
| Total Energy | -1461.703891 |
| Entropy | 3.057220D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1461.702946 |
| Standard InChI Key | InChIKey=PGCKJFAVOUXLTF-HXUWFJFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2CC[NH2][C@H]([C]2[CH][C]1OC)[C]3[C]([O])N([C]4[C](C)[CH][C](C)[CH][C]4C)C(=O)NC3=O |
| SMILES | CO[C]1[CH][C]2[C]([CH][C]1OC)CC[NH2][C@H]2[C]1[C](=O)NC(=O)N([C]1[O])[C]1[C]([CH][C]([CH][C]1C)C)C |
| Gibbs energy | -1461.794097 |
| Thermal correction to Energy | 0.550748 |
| Thermal correction to Enthalpy | 0.551692 |
| Thermal correction to Gibbs energy | 0.460542 |
