| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(o4)c5cccc(c5)Br)O)C1 |
| Molar mass | 472.06944 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13453 |
| Number of basis functions | 500 |
| Zero Point Vibrational Energy | 0.454256 |
| InChI | InChI=1/C22H23BrN3O2S/c1-12(2)26-9-8-15-18(11-26)29-22-19(15)21(27)24-20(25-22)17-7-6-16(28-17)13-4-3-5-14(23)10-13/h3-7,10,12,20,25-26H,8-9,11H2,1-2H3,(H,24,27)/t20-/m1/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -4126.287436 |
| Input SMILES | Brc1cccc(c1)c1ccc(o1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C(C)C |
| Number of orbitals | 500 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C22H23BrN3O2S/c1-12(2)26-9-8-15-18(11-26)29-22-19(15)21(27)24-20(25-22)17-7-6-16(28-17)13-4-3-5-14(23)10-13/h3-7,10,12,20,25-26H,8-9,11H2,1-2H3,(H,24,27)/t20-/m1/s1 |
| Total Energy | -4126.263024 |
| Entropy | 2.810431D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4126.26208 |
| Standard InChI Key | InChIKey=JOFGAFAUVVYGDF-HXUWFJFHSA-N |
| Final Isomeric SMILES | CC(C)[NH]1CCC2=C(C1)S[C]3N[C@@H](N=C(O)[C]23)c4oc(cc4)[C]5[CH][CH][CH][C](Br)[CH]5 |
| SMILES | CC([NH]1CC[C]2=C(C1)S[C]1[C]2C(=N[C@H](N1)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([CH]1)Br)O)C |
| Gibbs energy | -4126.345873 |
| Thermal correction to Energy | 0.478667 |
| Thermal correction to Enthalpy | 0.479612 |
| Thermal correction to Gibbs energy | 0.395818 |
