| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)N2CC[NH+](CC2)CC(=O)NC3=c4cc(ccc4=[NH+][C@@H]3C(=O)OC)Br |
| Molar mass | 500.1423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.67082 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.547557 |
| InChI | InChI=1/C24H29BrN4O3/c1-15-5-4-6-20(16(15)2)29-11-9-28(10-12-29)14-21(30)27-22-18-13-17(25)7-8-19(18)26-23(22)24(31)32-3/h4-8,13,23,26,28H,9-12,14H2,1-3H3,(H,27,30)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -3936.966172 |
| Input SMILES | COC(=O)[C@H]1[NH+]=c2c(=C1NC(=O)C[NH+]1CCN(CC1)c1cccc(c1C)C)cc(cc2)Br |
| Number of orbitals | 553 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H29BrN4O3/c1-15-5-4-6-20(16(15)2)29-11-9-28(10-12-29)14-21(30)27-22-18-13-17(25)7-8-19(18)26-23(22)24(31)32-3/h4-8,13,23,26,28H,9-12,14H2,1-3H3,(H,27,30)/t23-/m0/s1 |
| Total Energy | -3936.937189 |
| Entropy | 3.179172D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3936.936245 |
| Standard InChI Key | InChIKey=ANSAGUDFUCVQND-QHCPKHFHSA-N |
| Final Isomeric SMILES | COC(=O)[C@H]1N[C]2C=CC(=C[C]2[C]1NC(=O)C[NH]3CCN(CC3)[C]4[CH][CH][CH][C](C)[C]4C)Br |
| SMILES | COC(=O)[C@H]1[NH][C]2[C]([C]1NC(=O)C[NH]1CC[N@](CC1)[C]1[CH][CH][CH][C]([C]1C)C)C=[C]([CH]=[CH]2)Br |
| Gibbs energy | -3937.031032 |
| Thermal correction to Energy | 0.57654 |
| Thermal correction to Enthalpy | 0.577484 |
| Thermal correction to Gibbs energy | 0.482697 |
