| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)OCCCN2c3ccc(cc3/C(=N/NC(=O)c4cccc(c4)O)/C2=O)Br |
| Molar mass | 507.07937 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7484 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.461377 |
| InChI | InChI=1/C25H22BrN3O4/c1-16-5-2-8-20(13-16)33-12-4-11-29-22-10-9-18(26)15-21(22)23(25(29)32)27-28-24(31)17-6-3-7-19(30)14-17/h2-3,5-10,13-15,30H,4,11-12H2,1H3,(H,28,31)/b27-23-/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -3991.74626 |
| Input SMILES | Cc1cccc(c1)OCCCN1c2ccc(cc2/C(=N/NC(=O)c2cccc(c2)O)/C1=O)Br |
| Number of orbitals | 554 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H22BrN3O4/c1-16-5-2-8-20(13-16)33-12-4-11-29-22-10-9-18(26)15-21(22)23(25(29)32)27-28-24(31)17-6-3-7-19(30)14-17/h2-3,5-10,13-15,30H,4,11-12H2,1H3,(H,28,31)/b27-23- |
| Total Energy | -3991.718049 |
| Entropy | 3.198893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3991.717105 |
| Standard InChI Key | InChIKey=RSDGTASKUQHWPB-VYIQYICTSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)OCCCN2[C]3[CH][CH][C](Br)[CH][C]3\C(=N\NC(=O)[C]4[CH][CH][CH][C](O)[CH]4)C2=O |
| SMILES | C[C]1[CH][CH][CH][C]([CH]1)OCCCN1[C]2[CH][CH][C]([CH][C]2/C(=N/NC(=O)[C]2[CH][CH][CH][C]([CH]2)O)/C1=O)Br |
| Gibbs energy | -3991.81248 |
| Thermal correction to Energy | 0.489587 |
| Thermal correction to Enthalpy | 0.490531 |
| Thermal correction to Gibbs energy | 0.395156 |
