| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2c(n3c(n2)nc([n-]3)N[C@@H](c4ccccc4)C(=O)c5ccccc5)c6ccccc6 |
| Molar mass | 468.18244 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.57477 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.48911 |
| InChI | InChI=1/C30H22N5O/c36-28(24-19-11-4-12-20-24)26(22-15-7-2-8-16-22)31-29-33-30-32-25(21-13-5-1-6-14-21)27(35(30)34-29)23-17-9-3-10-18-23/h1-20,26H,(H,31,32,33)/t26-/m0/s1/f/h31H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1495.507301 |
| Input SMILES | O=C([C@H](c1ccccc1)Nc1nc2n([n-]1)c(c(n2)c1ccccc1)c1ccccc1)c1ccccc1 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C30H22N5O/c36-28(24-19-11-4-12-20-24)26(22-15-7-2-8-16-22)31-29-33-30-32-25(21-13-5-1-6-14-21)27(35(30)34-29)23-17-9-3-10-18-23/h1-20,26H,(H,31,32,33)/t26-/m0/s1 |
| Total Energy | -1495.480982 |
| Entropy | 2.989133D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1495.480038 |
| Standard InChI Key | InChIKey=ISTKHKYCTZXATO-SANMLTNESA-N |
| Final Isomeric SMILES | O=C([C]1[CH][CH][CH][CH][CH]1)[C@@H](N[C]2[N][C]3[N][C]([C]4[CH][CH][CH][CH][CH]4)[C]([C]5[CH][CH][CH][CH][CH]5)N3[N]2)[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | O=C([C@H]([C]1[CH][CH][CH][CH][CH]1)N[C]1[N][N@@]2[C]([N]1)[N][C]([C]2[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1495.569159 |
| Thermal correction to Energy | 0.515428 |
| Thermal correction to Enthalpy | 0.516373 |
| Thermal correction to Gibbs energy | 0.427252 |
