| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)S(=O)(=O)c1ccc(cc1)c2nc(on2)C(=O)NCC[C@H]3[NH+]=c4ccc(cc4=[NH+]3)F |
| Molar mass | 460.1329 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.95569 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.443506 |
| InChI | InChI=1/C20H21FN6O4S/c1-27(2)32(29,30)14-6-3-12(4-7-14)18-25-20(31-26-18)19(28)22-10-9-17-23-15-8-5-13(21)11-16(15)24-17/h3-8,11,17,23-24H,9-10H2,1-2H3,(H,22,28)/t17-/m0/s1/f/h22H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1891.529505 |
| Input SMILES | Fc1ccc2=[NH+][C@@H]([NH+]=c2c1)CCNC(=O)c1onc(n1)c1ccc(cc1)S(=O)(=O)N(C)C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C20H21FN6O4S/c1-27(2)32(29,30)14-6-3-12(4-7-14)18-25-20(31-26-18)19(28)22-10-9-17-23-15-8-5-13(21)11-16(15)24-17/h3-8,11,17,23-24H,9-10H2,1-2H3,(H,22,28)/t17-/m0/s1 |
| Total Energy | -1891.502676 |
| Entropy | 3.025927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1891.501732 |
| Standard InChI Key | InChIKey=KOZNKDIQJWKWTF-KRWDZBQOSA-N |
| Final Isomeric SMILES | CN(C)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[C]2[N]OC(=N2)[C]([O])NCC[C@H]3N[C]4C=CC(=C[C]4N3)F |
| SMILES | FC1=[CH][C]2[NH][C@H]([NH][C]2[CH]=C1)CC[NH][C]([O])C1=[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N(C)C |
| Gibbs energy | -1891.59195 |
| Thermal correction to Energy | 0.470334 |
| Thermal correction to Enthalpy | 0.471279 |
| Thermal correction to Gibbs energy | 0.381061 |
