| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC(=N[C@@H]1C(=O)N2CC[C@@H]3[C@@H](C(=CC(=O)N3CC2)OC)C(=O)N[C@@H](C)c4ccco4)C |
| Molar mass | 454.22162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.32421 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.565667 |
| InChI | InChI=1/C24H30N4O5/c1-14-12-15(2)25-22(14)24(31)27-8-7-17-21(19(32-4)13-20(29)28(17)10-9-27)23(30)26-16(3)18-6-5-11-33-18/h5-6,11-13,16-17,21-22H,7-10H2,1-4H3,(H,26,30)/t16-,17+,21-,22-/m0/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1517.834114 |
| Input SMILES | COC1=CC(=O)N2[C@@H]([C@@H]1C(=O)N[C@H](c1ccco1)C)CCN(CC2)C(=O)[C@H]1N=C(C=C1C)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C24H30N4O5/c1-14-12-15(2)25-22(14)24(31)27-8-7-17-21(19(32-4)13-20(29)28(17)10-9-27)23(30)26-16(3)18-6-5-11-33-18/h5-6,11-13,16-17,21-22H,7-10H2,1-4H3,(H,26,30)/t16-,17+,21-,22-/m0/s1 |
| Total Energy | -1517.80451 |
| Entropy | 3.170451D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1517.803565 |
| Standard InChI Key | InChIKey=DZQSRPJNUUTJKC-YVCBRDFCSA-N |
| Final Isomeric SMILES | COC1=CC(=O)N2CCN(CC[C@@H]2[C@@H]1C(=O)N[C@@H](C)c3occc3)C(=O)[C@H]4N=C(C)C=C4C |
| SMILES | COC1=CC(=O)N2[C@@H]([C@@H]1C(=O)N[C@H](C1=[CH][CH]=CO1)C)CCN(CC2)C(=O)[C@H]1N=C(C=C1C)C |
| Gibbs energy | -1517.898092 |
| Thermal correction to Energy | 0.595271 |
| Thermal correction to Enthalpy | 0.596216 |
| Thermal correction to Gibbs energy | 0.501689 |
