| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H](CNC(=O)Cn2c(=O)c3ccccc3c(n2)C)[NH+](C)C |
| Molar mass | 379.2134 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24012 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.502623 |
| InChI | InChI=1/C22H27N4O2/c1-15-9-11-17(12-10-15)20(25(3)4)13-23-21(27)14-26-22(28)19-8-6-5-7-18(19)16(2)24-26/h5-12,20,25H,13-14H2,1-4H3,(H,23,27)/t20-/m1/s1/f/h23H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1215.679488 |
| Input SMILES | O=C(Cn1nc(C)c2c(c1=O)cccc2)NC[C@H](c1ccc(cc1)C)[NH+](C)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C22H27N4O2/c1-15-9-11-17(12-10-15)20(25(3)4)13-23-21(27)14-26-22(28)19-8-6-5-7-18(19)16(2)24-26/h5-12,20,25H,13-14H2,1-4H3,(H,23,27)/t20-/m1/s1 |
| Total Energy | -1215.654531 |
| Entropy | 2.815361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1215.653587 |
| Standard InChI Key | InChIKey=WQNXGUKSGCYVAI-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H](CNC(=O)CN2N=C(C)[C]3[CH][CH][CH][CH][C]3C2=O)[NH](C)C |
| SMILES | O=C(CN1N=C(C)[C]2[C]([CH][CH][CH][CH]2)C1=O)NC[C@H]([C]1[CH][CH][C]([CH][CH]1)C)[NH](C)C |
| Gibbs energy | -1215.737527 |
| Thermal correction to Energy | 0.52758 |
| Thermal correction to Enthalpy | 0.528525 |
| Thermal correction to Gibbs energy | 0.444584 |
