| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1CC(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)N(Cc4ccccc4)C(C)C |
| Molar mass | 482.26818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67577 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.633805 |
| InChI | InChI=1/C30H34N4O2/c1-21(2)33(19-24-13-6-5-7-14-24)29(36)20-34-27-17-11-10-16-26(27)32-30(34)23(4)31-28(35)18-25-15-9-8-12-22(25)3/h5-17,21,23H,18-20H2,1-4H3,(H,31,35)/t23-/m0/s1/f/h31H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1522.797177 |
| Input SMILES | O=C(N[C@H](c1nc2c(n1CC(=O)N(C(C)C)Cc1ccccc1)cccc2)C)Cc1ccccc1C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C30H34N4O2/c1-21(2)33(19-24-13-6-5-7-14-24)29(36)20-34-27-17-11-10-16-26(27)32-30(34)23(4)31-28(35)18-25-15-9-8-12-22(25)3/h5-17,21,23H,18-20H2,1-4H3,(H,31,35)/t23-/m0/s1 |
| Total Energy | -1522.765425 |
| Entropy | 3.438571D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.76448 |
| Standard InChI Key | InChIKey=TWASIKVRYBCDDL-QHCPKHFHSA-N |
| Final Isomeric SMILES | CC(C)N(Cc1ccccc1)C(=O)Cn2c(nc3ccccc23)[C@H](C)NC(=O)Cc4ccccc4C |
| SMILES | O=C(N[C@H](c1nc2c(n1CC(=O)N(C(C)C)Cc1ccccc1)cccc2)C)Cc1ccccc1C |
| Gibbs energy | -1522.867001 |
| Thermal correction to Energy | 0.665558 |
| Thermal correction to Enthalpy | 0.666502 |
| Thermal correction to Gibbs energy | 0.563982 |
