| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1NC(=O)[C@@]23[C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CCc5ccccc5 |
| Molar mass | 432.17976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60366 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.487372 |
| InChI | InChI=1/C24H24N4O4/c1-13-6-5-9-15-20(13)26-23(32)24(15)19-18(16(27-24)12-17(25)29)21(30)28(22(19)31)11-10-14-7-3-2-4-8-14/h2-9,16,18-19,27H,10-12H2,1H3,(H2,25,29)(H,26,32)/t16-,18-,19+,24+/m1/s1/f/h26H,25H2 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1439.675781 |
| Input SMILES | NC(=O)C[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C24H24N4O4/c1-13-6-5-9-15-20(13)26-23(32)24(15)19-18(16(27-24)12-17(25)29)21(30)28(22(19)31)11-10-14-7-3-2-4-8-14/h2-9,16,18-19,27H,10-12H2,1H3,(H2,25,29)(H,26,32)/t16-,18-,19+,24+/m1/s1 |
| Total Energy | -1439.649196 |
| Entropy | 2.979339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1439.648251 |
| Standard InChI Key | InChIKey=NUGIMNVLSBFQCM-BKJGLDIHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]2[C]1NC(=O)[C@]23N[C@H](CC(N)=O)[C@@H]4[C@H]3C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O |
| SMILES | NC(=O)C[C@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CC[C]1[CH][CH][CH][CH][CH]1)C(=O)N[C]1[C]2[CH][CH][CH][C]1C |
| Gibbs energy | -1439.73708 |
| Thermal correction to Energy | 0.513958 |
| Thermal correction to Enthalpy | 0.514902 |
| Thermal correction to Gibbs energy | 0.426073 |
