| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc2c(n1[C@H]3CCS(=O)(=O)C3)cc(nc2C(=O)N[C@H]4CCCC[C@@H]4C)c5cccs5 |
| Molar mass | 472.16028 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98187 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.528745 |
| InChI | InChI=1/C23H28N4O3S2/c1-14-6-3-4-7-17(14)26-23(28)22-21-19(12-18(25-22)20-8-5-10-31-20)27(15(2)24-21)16-9-11-32(29,30)13-16/h5,8,10,12,14,16-17H,3-4,6-7,9,11,13H2,1-2H3,(H,26,28)/t14-,16-,17-/m0/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2124.120566 |
| Input SMILES | C[C@H]1CCCC[C@@H]1NC(=O)c1nc(cc2c1nc(n2[C@H]1CCS(=O)(=O)C1)C)c1cccs1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H28N4O3S2/c1-14-6-3-4-7-17(14)26-23(28)22-21-19(12-18(25-22)20-8-5-10-31-20)27(15(2)24-21)16-9-11-32(29,30)13-16/h5,8,10,12,14,16-17H,3-4,6-7,9,11,13H2,1-2H3,(H,26,28)/t14-,16-,17-/m0/s1 |
| Total Energy | -2124.093763 |
| Entropy | 2.961529D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2124.092819 |
| Standard InChI Key | InChIKey=QRFLRIXEZIHCDV-XIRDDKMYSA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[C@@H]1NC(=O)[C]2[N][C]([CH][C]3[C]2N=C(C)N3[C@H]4CC[S]([O])(=O)C4)c5sccc5 |
| SMILES | C[C@H]1CCCC[C@@H]1NC(=O)[C]1[N][C]([CH][C]2[C]1[N]=C(N2[C@H]1CC[S@@](=O)([O])C1)C)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2124.181117 |
| Thermal correction to Energy | 0.555548 |
| Thermal correction to Enthalpy | 0.556493 |
| Thermal correction to Gibbs energy | 0.468194 |
