| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)NC(=O)N[C@@H]2CCCN(C2)c3ncccn3)c4ccc(=O)[nH]n4 |
| Molar mass | 391.17567 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58025 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.435017 |
| InChI | InChI=1/C20H21N7O2/c28-18-8-7-17(25-26-18)14-4-1-5-15(12-14)23-20(29)24-16-6-2-11-27(13-16)19-21-9-3-10-22-19/h1,3-5,7-10,12,16H,2,6,11,13H2,(H,26,28)(H2,23,24,29)/t16-/m1/s1/f/h23-24,26H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1300.05632 |
| Input SMILES | O=C(Nc1cccc(c1)c1ccc(=O)[nH]n1)N[C@@H]1CCCN(C1)c1ncccn1 |
| Number of orbitals | 477 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C20H21N7O2/c28-18-8-7-17(25-26-18)14-4-1-5-15(12-14)23-20(29)24-16-6-2-11-27(13-16)19-21-9-3-10-22-19/h1,3-5,7-10,12,16H,2,6,11,13H2,(H,26,28)(H2,23,24,29)/t16-/m1/s1 |
| Total Energy | -1300.033193 |
| Entropy | 2.770350D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1300.032249 |
| Standard InChI Key | InChIKey=TUAZUQWAZVSKJA-MRXNPFEDSA-N |
| Final Isomeric SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)C2=NNC(=O)C=C2)N[C@@H]3CCCN(C3)[C]4[N][CH][CH][CH][N]4 |
| SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)c1ccc(=O)[nH]n1)N[C@@H]1CCC[N@@](C1)[C]1[N][CH][CH][CH][N]1 |
| Gibbs energy | -1300.114847 |
| Thermal correction to Energy | 0.458144 |
| Thermal correction to Enthalpy | 0.459088 |
| Thermal correction to Gibbs energy | 0.37649 |
