| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1N2C(=O)[C@@H]3[C@@H]4CCC[NH+]4[C@@]5([C@@H]3C2=O)c6cc(ccc6NC5=O)Br)[N+](=O)[O-] |
| Molar mass | 497.04606 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80147 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.414439 |
| InChI | InChI=1/C22H18BrN4O5/c23-11-3-8-15-14(10-11)22(21(30)24-15)18-17(16-2-1-9-25(16)22)19(28)26(20(18)29)12-4-6-13(7-5-12)27(31)32/h3-8,10,16-18,25H,1-2,9H2,(H,24,30)/t16-,17+,18-,22+/m0/s1/f/h24H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -4004.888547 |
| Input SMILES | Brc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(C(=O)[C@@H]2[C@H]2[NH+]1CCC2)c1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 531 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H18BrN4O5/c23-11-3-8-15-14(10-11)22(21(30)24-15)18-17(16-2-1-9-25(16)22)19(28)26(20(18)29)12-4-6-13(7-5-12)27(31)32/h3-8,10,16-18,25H,1-2,9H2,(H,24,30)/t16-,17+,18-,22+/m0/s1 |
| Total Energy | -4004.864669 |
| Entropy | 2.755593D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4004.863725 |
| Standard InChI Key | InChIKey=VVSVXMRRJHXMGC-RQXXJAGISA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C@@H]3[C@@H]4CCC[NH]4[C@]5([C]6[CH][C](Br)[CH][CH][C]6NC5=O)[C@@H]3C2=O |
| SMILES | Br[C]1[CH][CH][C]2[C]([CH]1)[C@@]1(C(=O)N2)[N@H]2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -4004.945883 |
| Thermal correction to Energy | 0.438316 |
| Thermal correction to Enthalpy | 0.43926 |
| Thermal correction to Gibbs energy | 0.357103 |
