| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)C[C@@H]([NH+](C2)CC(=O)Nc3cc4c(cc3Br)OCCO4)C(=O)N |
| Molar mass | 446.07154 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.89317 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.426526 |
| InChI | InChI=1/C20H21BrN3O4/c21-14-8-17-18(28-6-5-27-17)9-15(14)23-19(25)11-24-10-13-4-2-1-3-12(13)7-16(24)20(22)26/h1-4,8-9,16,24H,5-7,10-11H2,(H2,22,26)(H,23,25)/t16-/m1/s1/f/h23H,22H2 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -3801.682558 |
| Input SMILES | O=C(Nc1cc2OCCOc2cc1Br)C[NH+]1Cc2ccccc2C[C@@H]1C(=O)N |
| Number of orbitals | 477 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C20H21BrN3O4/c21-14-8-17-18(28-6-5-27-17)9-15(14)23-19(25)11-24-10-13-4-2-1-3-12(13)7-16(24)20(22)26/h1-4,8-9,16,24H,5-7,10-11H2,(H2,22,26)(H,23,25)/t16-/m1/s1 |
| Total Energy | -3801.659379 |
| Entropy | 2.740600D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3801.658435 |
| Standard InChI Key | InChIKey=OMPCELKTLUEWLJ-MRXNPFEDSA-N |
| Final Isomeric SMILES | NC(=O)[C@H]1C[C]2[CH][CH][CH][CH][C]2C[NH]1CC(=O)N[C]3[CH][C]4OCCO[C]4[CH][C]3Br |
| SMILES | O=[C]([NH2])[C@H]1C[C]2[CH][CH][CH][CH][C]2C[NH]1C[C]([NH][C]1[CH][C]2[C]([CH][C]1Br)OCCO2)=O |
| Gibbs energy | -3801.740146 |
| Thermal correction to Energy | 0.449704 |
| Thermal correction to Enthalpy | 0.450648 |
| Thermal correction to Gibbs energy | 0.368937 |
