| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc2ccccc2c1C[NH+](C)CC(=O)N[C@H]3c4c(c(n[nH]c4=O)C)[C@@H](O3)C |
| Molar mass | 451.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19276 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.581601 |
| InChI | InChI=1/C25H31N4O4/c1-5-12-32-20-11-10-17-8-6-7-9-18(17)19(20)13-29(4)14-21(30)26-25-23-22(16(3)33-25)15(2)27-28-24(23)31/h6-11,16,25,29H,5,12-14H2,1-4H3,(H,26,30)(H,28,31)/t16-,25+/m0/s1/f/h26,28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1481.243868 |
| Input SMILES | CCCOc1ccc2c(c1C[NH+](CC(=O)N[C@@H]1O[C@H](c3c1c(=O)[nH]nc3C)C)C)cccc2 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C25H31N4O4/c1-5-12-32-20-11-10-17-8-6-7-9-18(17)19(20)13-29(4)14-21(30)26-25-23-22(16(3)33-25)15(2)27-28-24(23)31/h6-11,16,25,29H,5,12-14H2,1-4H3,(H,26,30)(H,28,31)/t16-,25+/m0/s1 |
| Total Energy | -1481.214253 |
| Entropy | 3.181419D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1481.213309 |
| Standard InChI Key | InChIKey=BZAJLIFNSAYBHV-IVCQMTBJSA-N |
| Final Isomeric SMILES | CCCO[C]1C=C[C]2C=CC=C[C]2[C]1C[NH](C)CC(=O)N[C@@H]3O[C@@H](C)C4=C3C(=O)NN=C4C |
| SMILES | CCCO[C]1[CH]=[CH][C]2[C]([C]1C[NH](CC(=O)N[C@@H]1O[C@H](c3c1c(=O)[nH]nc3C)C)C)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1481.308163 |
| Thermal correction to Energy | 0.611216 |
| Thermal correction to Enthalpy | 0.61216 |
| Thermal correction to Gibbs energy | 0.517306 |
