| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)c\2cc3cc(ccc3o/c2=[NH+]\c4c(c5c(s4)CCCC5)C#N)Br |
| Molar mass | 532.16334 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24038 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.626645 |
| InChI | InChI=1/C26H35BrN3O2S/c1-15-6-9-18(10-7-15)29-24(31)20-13-16-12-17(27)8-11-22(16)32-25(20)30-26-21(14-28)19-4-2-3-5-23(19)33-26/h15-18,20,22,30H,2-13H2,1H3,(H,29,31)/t15-,16-,17+,18-,20+,22+/m0/s1/f/h29H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -4284.660596 |
| Input SMILES | N#Cc1c(sc2c1CCCC2)/[NH+]=c/1\oc2ccc(cc2cc1C(=O)Nc1ccc(cc1)C)Br |
| Number of orbitals | 584 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C26H35BrN3O2S/c1-15-6-9-18(10-7-15)29-24(31)20-13-16-12-17(27)8-11-22(16)32-25(20)30-26-21(14-28)19-4-2-3-5-23(19)33-26/h15-18,20,22,30H,2-13H2,1H3,(H,29,31)/t15-,16-,17+,18-,20+,22+/m0/s1 |
| Total Energy | -4284.630638 |
| Entropy | 3.254603D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4284.629694 |
| Standard InChI Key | InChIKey=GBCZLJUIMQIZBQ-WYUXQXBMSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)NC(=O)[C@H]2C[C@@H]3C[C@H](Br)CC[C@H]3O[C]2Nc4sc5CCCCc5c4C#N |
| SMILES | N#C[C]1=[C](SC2=[C]1CCCC2)[NH][C]1[O][C@@H]2CC[C@H](C[C@H]2C[C@@H]1[C]([NH][C@@H]1CC[C@H](CC1)C)=O)Br |
| Gibbs energy | -4284.72673 |
| Thermal correction to Energy | 0.656603 |
| Thermal correction to Enthalpy | 0.657548 |
| Thermal correction to Gibbs energy | 0.560511 |
