| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(CC1)C(=O)[C@@H]2CCCN(C2)C(=O)Nc3cccnc3n4cncn4 |
| Molar mass | 397.22262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34406 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.511208 |
| InChI | InChI=1/C20H27N7O2/c1-15-6-10-25(11-7-15)19(28)16-4-3-9-26(12-16)20(29)24-17-5-2-8-22-18(17)27-14-21-13-23-27/h2,5,8,13-16H,3-4,6-7,9-12H2,1H3,(H,24,29)/t16-/m1/s1/f/h24H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1303.489456 |
| Input SMILES | CC1CCN(CC1)C(=O)[C@@H]1CCCN(C1)C(=O)Nc1cccnc1n1cncn1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 383 |
| Standard InChI | InChI=1S/C20H27N7O2/c1-15-6-10-25(11-7-15)19(28)16-4-3-9-26(12-16)20(29)24-17-5-2-8-22-18(17)27-14-21-13-23-27/h2,5,8,13-16H,3-4,6-7,9-12H2,1H3,(H,24,29)/t16-/m1/s1 |
| Total Energy | -1303.465522 |
| Entropy | 2.784806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1303.464578 |
| Standard InChI Key | InChIKey=RXTZALAUGYHUJL-MRXNPFEDSA-N |
| Final Isomeric SMILES | C[C@@H]1CCN(CC1)C(=O)[C@@H]2CCCN(C2)C(=O)N[C]3[CH][CH][CH][N][C]3N4[CH][N][CH][N]4 |
| SMILES | C[C@@H]1CCN(CC1)C(=O)[C@@H]1CCCN(C1)C(=O)N[C]1[CH][CH][CH][N][C]1[N@]1[CH][N][CH][N]1 |
| Gibbs energy | -1303.547607 |
| Thermal correction to Energy | 0.535141 |
| Thermal correction to Enthalpy | 0.536086 |
| Thermal correction to Gibbs energy | 0.453057 |
