| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N2[C@@H]([C@H](C(=O)N(C2=O)c3ccc(cc3)C)[C@@H]4[C@@H]5C(=c6ccccc6=[NH+]5)CCN4)O |
| Molar mass | 481.22397 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.71845 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.576258 |
| InChI | InChI=1/C29H30N4O3/c1-17-7-11-19(12-8-17)32-27(34)24(28(35)33(29(32)36)20-13-9-18(2)10-14-20)26-25-22(15-16-30-26)21-5-3-4-6-23(21)31-25/h3-14,23-27,30-31,34H,15-16H2,1-2H3/t23-,24+,25-,26+,27+/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1556.724377 |
| Input SMILES | Cc1ccc(cc1)N1C(=O)N(c2ccc(cc2)C)C(=O)[C@@H]([C@H]1O)[C@H]1NCCC2=c3c(=[NH+][C@H]12)cccc3 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C29H30N4O3/c1-17-7-11-19(12-8-17)32-27(34)24(28(35)33(29(32)36)20-13-9-18(2)10-14-20)26-25-22(15-16-30-26)21-5-3-4-6-23(21)31-25/h3-14,23-27,30-31,34H,15-16H2,1-2H3/t23-,24+,25-,26+,27+/m0/s1 |
| Total Energy | -1556.695239 |
| Entropy | 3.183767D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1556.694294 |
| Standard InChI Key | InChIKey=AEVBVEGBBZMGPT-XQDVFQCSSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)N2[C@H](O)[C@@H]([C@H]3NCCC4=C5C=CC=C[C@@H]5N[C@H]34)C(=O)N(C2=O)c6ccc(C)cc6 |
| SMILES | Cc1ccc(cc1)N1C(=O)N(c2ccc(cc2)C)C(=O)[C@@H]([C@H]1O)[C@H]1NCCC2=C3[C@@H](N[C@H]12)C=CC=C3 |
| Gibbs energy | -1556.789218 |
| Thermal correction to Energy | 0.605396 |
| Thermal correction to Enthalpy | 0.60634 |
| Thermal correction to Gibbs energy | 0.511417 |
