| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2cc(c(=O)[nH]c2cc1C)[C@@H](c3nnnn3C(C)(C)C)[NH+]4CCc5ccccc5C4 |
| Molar mass | 443.25593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99684 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.583425 |
| InChI | InChI=1/C26H31N6O/c1-16-12-20-14-21(25(33)27-22(20)13-17(16)2)23(24-28-29-30-32(24)26(3,4)5)31-11-10-18-8-6-7-9-19(18)15-31/h6-9,12-14,23,31H,10-11,15H2,1-5H3,(H,27,33)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1403.398352 |
| Input SMILES | Cc1cc2[nH]c(=O)c(cc2cc1C)[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCc2c(C1)cccc2 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C26H31N6O/c1-16-12-20-14-21(25(33)27-22(20)13-17(16)2)23(24-28-29-30-32(24)26(3,4)5)31-11-10-18-8-6-7-9-19(18)15-31/h6-9,12-14,23,31H,10-11,15H2,1-5H3,(H,27,33)/t23-/m0/s1 |
| Total Energy | -1403.370752 |
| Entropy | 2.947107D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1403.369808 |
| Standard InChI Key | InChIKey=JUCDKHOPPURLPR-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]2NC(=O)C(=C[C]2[CH][C]1C)[C@@H]([C]3[N][N][N]N3C(C)(C)C)[NH]4CC[C]5[CH][CH][CH][CH][C]5C4 |
| SMILES | O=C1N[C]2[CH][C]([C]([CH][C]2[CH]=C1[C@@H]([C]1[N][N][N][N]1C(C)(C)C)[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)C)C |
| Gibbs energy | -1403.457676 |
| Thermal correction to Energy | 0.611026 |
| Thermal correction to Enthalpy | 0.61197 |
| Thermal correction to Gibbs energy | 0.524101 |
