| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2N3[C@H](N=C([C@H](C3=O)[C@@H]4c5c(c6ccccc6[nH]5)CCN4)O)O |
| Molar mass | 426.16919 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17752 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.468407 |
| InChI | InChI=1/C25H22N4O3/c30-23-20(22-21-17(12-13-26-22)16-9-3-4-10-18(16)27-21)24(31)29(25(32)28-23)19-11-5-7-14-6-1-2-8-15(14)19/h1-11,20,22,25-27,32H,12-13H2,(H,28,30)/t20-,22-,25+/m1/s1/f/h30H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1401.456797 |
| Input SMILES | OC1=N[C@H](O)N(C(=O)[C@@H]1[C@H]1NCCc2c1[nH]c1c2cccc1)c1cccc2c1cccc2 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C25H22N4O3/c30-23-20(22-21-17(12-13-26-22)16-9-3-4-10-18(16)27-21)24(31)29(25(32)28-23)19-11-5-7-14-6-1-2-8-15(14)19/h1-11,20,22,25-27,32H,12-13H2,(H,28,30)/t20-,22-,25+/m1/s1 |
| Total Energy | -1401.433377 |
| Entropy | 2.637062D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1401.432433 |
| Standard InChI Key | InChIKey=DJMQPNGFKYAFDC-LFAGZIFBSA-N |
| Final Isomeric SMILES | O[C@H]1N=C(O)[C@@H]([C@H]2NCCC3=C2N[C]4[CH][CH][CH][CH][C]34)C(=O)N1C5=CC=C[C]6C=CC=C[C]56 |
| SMILES | OC1=N[C@H](O)N(C(=O)[C@@H]1[C@H]1NCC[C]2=C1N[C]1[C]2[CH][CH][CH][CH]1)[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1401.511057 |
| Thermal correction to Energy | 0.491827 |
| Thermal correction to Enthalpy | 0.492771 |
| Thermal correction to Gibbs energy | 0.414147 |
