| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)c1cccc2c1cc3c(n2)c4c(n(c3=O)Cl)C(=O)C[C@@H](N4)Br |
| Molar mass | 482.96552 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.16254 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.338167 |
| InChI | InChI=1/C18H15BrClN3O4S/c1-8(2)28(26,27)13-5-3-4-11-9(13)6-10-15(21-11)16-17(23(20)18(10)25)12(24)7-14(19)22-16/h3-6,8,14,22H,7H2,1-2H3/t14-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -4579.620372 |
| Input SMILES | Br[C@H]1CC(=O)c2c(N1)c1nc3cccc(c3cc1c(=O)n2Cl)S(=O)(=O)C(C)C |
| Number of orbitals | 473 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C18H15BrClN3O4S/c1-8(2)28(26,27)13-5-3-4-11-9(13)6-10-15(21-11)16-17(23(20)18(10)25)12(24)7-14(19)22-16/h3-6,8,14,22H,7H2,1-2H3/t14-/m1/s1 |
| Total Energy | -4579.597012 |
| Entropy | 2.667248D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4579.596068 |
| Standard InChI Key | InChIKey=VPBLQRNWZONZMD-CQSZACIVSA-N |
| Final Isomeric SMILES | CC(C)[S]([O])([O])C1=CC=C[C]2[N][C]3[C]([CH][C]12)C(=O)N(Cl)C4=C3N[C@@H](Br)CC4=O |
| SMILES | CC([S]([O])([O])[C]1=[CH][CH]=[CH][C]2[C]1[CH][C]1[C]([N]2)C2=C(N(C1=O)Cl)C(=O)C[C@@H](N2)Br)C |
| Gibbs energy | -4579.675592 |
| Thermal correction to Energy | 0.361527 |
| Thermal correction to Enthalpy | 0.362471 |
| Thermal correction to Gibbs energy | 0.282947 |
