| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN1C(=O)[C@H]2[C@@H]([NH2+][C@@]3([C@@H]2C1=O)c4ccccc4NC3=O)Cc5ccc(c(c5)O)O |
| Molar mass | 438.16651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54242 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.489151 |
| InChI | InChI=1/C23H24N3O6/c1-32-9-8-26-20(29)18-15(10-12-6-7-16(27)17(28)11-12)25-23(19(18)21(26)30)13-4-2-3-5-14(13)24-22(23)31/h2-7,11,15,18-19,27-28H,8-10,25H2,1H3,(H,24,31)/t15-,18-,19-,23+/m0/s1/f/h24H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1496.794814 |
| Input SMILES | COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2Cc2ccc(c(c2)O)O)C(=O)Nc2c1cccc2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H24N3O6/c1-32-9-8-26-20(29)18-15(10-12-6-7-16(27)17(28)11-12)25-23(19(18)21(26)30)13-4-2-3-5-14(13)24-22(23)31/h2-7,11,15,18-19,27-28H,8-10,25H2,1H3,(H,24,31)/t15-,18-,19-,23+/m0/s1 |
| Total Energy | -1496.768184 |
| Entropy | 2.943720D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1496.76724 |
| Standard InChI Key | InChIKey=RJZLARNCAASOJW-HTIQSUCMSA-N |
| Final Isomeric SMILES | COCCN1C(=O)[C@H]2[C@H](C[C]3[CH][CH][C](O)[C](O)[CH]3)[NH2][C@]4([C]5[CH][CH][CH][CH][C]5NC4=O)[C@@H]2C1=O |
| SMILES | COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2][C@H]2C[C]2[CH][CH][C]([C]([CH]2)O)O)C(=O)N[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1496.855007 |
| Thermal correction to Energy | 0.515781 |
| Thermal correction to Enthalpy | 0.516725 |
| Thermal correction to Gibbs energy | 0.428958 |
