| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NC(=O)c\2cc3cc(ccc3o/c2=[NH+]\c4ccc(cc4)S(=O)(=O)N)Br |
| Molar mass | 532.18446 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.16992 |
| Number of basis functions | 577 |
| Zero Point Vibrational Energy | 0.669219 |
| InChI | InChI=1/C23H39BrN3O4S/c1-14-4-2-3-5-20(14)27-22(28)19-13-15-12-16(24)6-11-21(15)31-23(19)26-17-7-9-18(10-8-17)32(25,29)30/h14-21,26H,2-13H2,1H3,(H,27,28)(H2,25,29,30)/t14-,15-,16+,17-,18-,19+,20+,21+/m0/s1/f/h27H,25H2 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -4323.010425 |
| Input SMILES | Brc1ccc2c(c1)cc(/c(=[NH+]/c1ccc(cc1)S(=O)(=O)N)/o2)C(=O)Nc1ccccc1C |
| Number of orbitals | 577 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C23H39BrN3O4S/c1-14-4-2-3-5-20(14)27-22(28)19-13-15-12-16(24)6-11-21(15)31-23(19)26-17-7-9-18(10-8-17)32(25,29)30/h14-21,26H,2-13H2,1H3,(H,27,28)(H2,25,29,30)/t14-,15-,16+,17-,18-,19+,20+,21+/m0/s1 |
| Total Energy | -4322.980121 |
| Entropy | 3.289284D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4322.979176 |
| Standard InChI Key | InChIKey=NOPFKCCYSKQORQ-RZNLRNPWSA-N |
| Final Isomeric SMILES | C[C@H]1CCCC[C@H]1NC(=O)[C@H]2C[C@@H]3C[C@H](Br)CC[C@H]3O[C]2N[C@@H]4CC[C@H](CC4)[S](N)(=O)=O |
| SMILES | Br[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]([C]([O]2)[NH][C@@H]1CC[C@H](CC1)S(=O)(=O)N)[C]([NH][C@@H]1CCCC[C@@H]1C)=O |
| Gibbs energy | -4323.077246 |
| Thermal correction to Energy | 0.699524 |
| Thermal correction to Enthalpy | 0.700468 |
| Thermal correction to Gibbs energy | 0.602399 |
