| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cc(s1)c2nc(on2)C3CC3)S(=O)(=O)N4CCC[C@H](C4)C(=O)Nc5cccnc5 |
| Molar mass | 473.11915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87277 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.46541 |
| InChI | InChI=1/C21H23N5O4S2/c1-13-18(10-17(31-13)19-24-21(30-25-19)14-6-7-14)32(28,29)26-9-3-4-15(12-26)20(27)23-16-5-2-8-22-11-16/h2,5,8,10-11,14-15H,3-4,6-7,9,12H2,1H3,(H,23,27)/t15-/m1/s1/f/h23H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2174.749752 |
| Input SMILES | O=C([C@@H]1CCCN(C1)S(=O)(=O)c1cc(sc1C)c1noc(n1)C1CC1)Nc1cccnc1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H23N5O4S2/c1-13-18(10-17(31-13)19-24-21(30-25-19)14-6-7-14)32(28,29)26-9-3-4-15(12-26)20(27)23-16-5-2-8-22-11-16/h2,5,8,10-11,14-15H,3-4,6-7,9,12H2,1H3,(H,23,27)/t15-/m1/s1 |
| Total Energy | -2174.722154 |
| Entropy | 3.141506D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2174.72121 |
| Standard InChI Key | InChIKey=ZBEFOXWQKZAKKT-OAHLLOKOSA-N |
| Final Isomeric SMILES | Cc1sc(cc1[S](=O)(=O)N2CCC[C@H](C2)C(=O)N[C]3[CH][CH][CH][N][CH]3)[C]4[N]O[C]([N]4)C5CC5 |
| SMILES | O=C([C@@H]1CCCN(C1)S(=O)(=O)[C]1[CH]=C(S[C]=1C)[C]1[N]O[C]([N]1)C1CC1)N[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -2174.814874 |
| Thermal correction to Energy | 0.493009 |
| Thermal correction to Enthalpy | 0.493953 |
| Thermal correction to Gibbs energy | 0.400289 |
