| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc2ccc3c(c2)c(=O)n4c(n3)CCC4 |
| Molar mass | 382.20049 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59167 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.490074 |
| InChI | InChI=1/C21H26N4O3/c1-12-5-3-6-16(13(12)2)24-20(27)19(26)22-14-8-9-17-15(11-14)21(28)25-10-4-7-18(25)23-17/h8-9,11-13,16H,3-7,10H2,1-2H3,(H,22,26)(H,24,27)/t12-,13-,16-/m1/s1/f/h22,24H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1252.379112 |
| Input SMILES | C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCC1 |
| Number of orbitals | 472 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C21H26N4O3/c1-12-5-3-6-16(13(12)2)24-20(27)19(26)22-14-8-9-17-15(11-14)21(28)25-10-4-7-18(25)23-17/h8-9,11-13,16H,3-7,10H2,1-2H3,(H,22,26)(H,24,27)/t12-,13-,16-/m1/s1 |
| Total Energy | -1252.355544 |
| Entropy | 2.732349D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1252.3546 |
| Standard InChI Key | InChIKey=JDRMKOCJURKKKV-XJKCOSOUSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@@H](NC(=O)C(=O)N[C]2[CH][CH][C]3N=C4CCCN4C(=O)[C]3[CH]2)[C@@H]1C |
| SMILES | C[C@@H]1CCC[C@H]([C@@H]1C)[NH][C](=O)C(=O)N[C]1[CH][CH][C]2[C]([CH]1)C(=O)N1C(=N2)CCC1 |
| Gibbs energy | -1252.436065 |
| Thermal correction to Energy | 0.513642 |
| Thermal correction to Enthalpy | 0.514586 |
| Thermal correction to Gibbs energy | 0.433121 |
