| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N([C@]23c4ccccc4N(C3=O)C)CCC[NH+](C)C)[O-] |
| Molar mass | 489.22637 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30541 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.594701 |
| InChI | InChI=1/C28H31N3O5/c1-6-16-36-22-13-12-19(17-18(22)2)24(32)23-25(33)26(34)31(15-9-14-29(3)4)28(23)20-10-7-8-11-21(20)30(5)27(28)35/h6-8,10-13,17,29H,1,9,14-16H2,2-5H3/t28-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1615.391099 |
| Input SMILES | C=CCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@]21C(=O)N(c1c2cccc1)C)CCC[NH+](C)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H31N3O5/c1-6-16-36-22-13-12-19(17-18(22)2)24(32)23-25(33)26(34)31(15-9-14-29(3)4)28(23)20-10-7-8-11-21(20)30(5)27(28)35/h6-8,10-13,17,29H,1,9,14-16H2,2-5H3/t28-/m1/s1 |
| Total Energy | -1615.35891 |
| Entropy | 3.304914D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1615.357965 |
| Standard InChI Key | InChIKey=XGXFMECKTKSUOM-MUUNZHRXSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1OCC=C)C(=O)[C]2C(=O)[C]([O])N(CCC[NH](C)C)[C@]23[C]4[CH][CH][CH][CH][C]4N(C)C3=O |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][C]1C)[C]([C]1[C](=O)[C]([N]([C@@]21[C]1[CH][CH][CH][CH][C]1N(C2=O)C)CCC[NH](C)C)[O])=O |
| Gibbs energy | -1615.456501 |
| Thermal correction to Energy | 0.626891 |
| Thermal correction to Enthalpy | 0.627835 |
| Thermal correction to Gibbs energy | 0.529299 |
