| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc4nccc(n4)c5ccccc5 |
| Molar mass | 432.23995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76773 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.568524 |
| InChI | InChI=1/C25H30N5O2/c1-30(2)19-10-8-17(9-11-19)14-27-21-15-31-24-22(16-32-23(21)24)29-25-26-13-12-20(28-25)18-6-4-3-5-7-18/h3-13,21-24H,14-16,27H2,1-2H3,(H,26,28,29)/t21-,22-,23+,24+/m0/s1/f/h29H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1385.367848 |
| Input SMILES | CN(c1ccc(cc1)C[NH2+][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1ccccc1)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H30N5O2/c1-30(2)19-10-8-17(9-11-19)14-27-21-15-31-24-22(16-32-23(21)24)29-25-26-13-12-20(28-25)18-6-4-3-5-7-18/h3-13,21-24H,14-16,27H2,1-2H3,(H,26,28,29)/t21-,22-,23+,24+/m0/s1 |
| Total Energy | -1385.340926 |
| Entropy | 3.067852D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1385.339982 |
| Standard InChI Key | InChIKey=GREWRZDHTLVOIT-CJRSTVEYSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)C[NH2][C@H]2CO[C@@H]3[C@H](CO[C@H]23)N[C]4[N][CH][CH][C]([N]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CN([C]1[CH][CH][C]([CH][CH]1)C[NH2][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N[C]1[N][CH][CH][C]([N]1)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1385.43145 |
| Thermal correction to Energy | 0.595446 |
| Thermal correction to Enthalpy | 0.596391 |
| Thermal correction to Gibbs energy | 0.504922 |
