| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)c4ccc(cc4)C(=O)C)[C@@]([NH2+]2)(CC(C)C)C(=O)[O-] |
| Molar mass | 448.19982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6042 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.539408 |
| InChI | InChI=1/C26H28N2O5/c1-14(2)13-26(25(32)33)21-20(22(27-26)19-8-6-5-7-15(19)3)23(30)28(24(21)31)18-11-9-17(10-12-18)16(4)29/h5-12,14,20-22H,13,27H2,1-4H3/t20-,21+,22+,26+/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1483.572089 |
| Input SMILES | CC(C[C@@]1([NH2+][C@H]([C@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)C(=O)C)c1ccccc1C)C(=O)[O-])C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C26H28N2O5/c1-14(2)13-26(25(32)33)21-20(22(27-26)19-8-6-5-7-15(19)3)23(30)28(24(21)31)18-11-9-17(10-12-18)16(4)29/h5-12,14,20-22H,13,27H2,1-4H3/t20-,21+,22+,26+/m1/s1 |
| Total Energy | -1483.543345 |
| Entropy | 3.068087D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1483.542401 |
| Standard InChI Key | InChIKey=JMPYTPDTQPKCMB-QILISPFLSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1[C@@H]2[NH2][C@@](CC(C)C)([C@H]3[C@H]2C(=O)N([C]4[CH][CH][C]([CH][CH]4)C(C)=O)C3=O)C([O])=O |
| SMILES | CC(C[C@@]1([NH2][C@H]([C@H]2[C@H]1C(=O)N(C2=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)C)[C]1[CH][CH][CH][CH][C]1C)[C]([O])=O)C |
| Gibbs energy | -1483.633876 |
| Thermal correction to Energy | 0.568152 |
| Thermal correction to Enthalpy | 0.569096 |
| Thermal correction to Gibbs energy | 0.477621 |
