| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12C[C@H](CC(C1)(C)C)[NH+](C2)CN3c4ccccc4/C(=N/NC(=O)c5ccc(cc5)C(C)(C)C)/C3=O |
| Molar mass | 487.3073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.61534 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.69989 |
| InChI | InChI=1/C30H39N4O2/c1-28(2,3)21-13-11-20(12-14-21)26(35)32-31-25-23-9-7-8-10-24(23)34(27(25)36)19-33-18-30(6)16-22(33)15-29(4,5)17-30/h7-14,22,33H,15-19H2,1-6H3,(H,32,35)/t22-,30-/m0/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1525.396665 |
| Input SMILES | O=C1N(C[NH+]2C[C@]3(C[C@@H]2CC(C3)(C)C)C)c2c(/C/1=N/NC(=O)c1ccc(cc1)C(C)(C)C)cccc2 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C30H39N4O2/c1-28(2,3)21-13-11-20(12-14-21)26(35)32-31-25-23-9-7-8-10-24(23)34(27(25)36)19-33-18-30(6)16-22(33)15-29(4,5)17-30/h7-14,22,33H,15-19H2,1-6H3,(H,32,35)/t22-,30-/m0/s1 |
| Total Energy | -1525.365376 |
| Entropy | 3.248231D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1525.364432 |
| Standard InChI Key | InChIKey=QLUAUJBKLJBUDR-CHJDUVSTSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C(=O)NN=C2[C]3[CH][CH][CH][CH][C]3N(C[NH]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)C2=O |
| SMILES | O=C1N(C[NH]2C[C@]3(C[C@@H]2CC(C3)(C)C)C)[C]2[C]([CH][CH][CH][CH]2)C1=[N][NH]C(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1525.461278 |
| Thermal correction to Energy | 0.731179 |
| Thermal correction to Enthalpy | 0.732123 |
| Thermal correction to Gibbs energy | 0.635278 |
