| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1C(=O)N2CCC[C@H]2c3nnc(n3C)SCC(=O)Nc4ccc(cc4)Br |
| Molar mass | 513.08341 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52747 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.478446 |
| InChI | InChI=1/C23H24BrN5O2S/c1-15-6-3-4-7-18(15)22(31)29-13-5-8-19(29)21-26-27-23(28(21)2)32-14-20(30)25-17-11-9-16(24)10-12-17/h3-4,6-7,9-12,19H,5,8,13-14H2,1-2H3,(H,25,30)/t19-/m0/s1/f/h25H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -4273.859741 |
| Input SMILES | O=C(Nc1ccc(cc1)Br)CSc1nnc(n1C)[C@@H]1CCCN1C(=O)c1ccccc1C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H24BrN5O2S/c1-15-6-3-4-7-18(15)22(31)29-13-5-8-19(29)21-26-27-23(28(21)2)32-14-20(30)25-17-11-9-16(24)10-12-17/h3-4,6-7,9-12,19H,5,8,13-14H2,1-2H3,(H,25,30)/t19-/m0/s1 |
| Total Energy | -4273.83095 |
| Entropy | 3.253497D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4273.830006 |
| Standard InChI Key | InChIKey=AYWGRDBZSQNHJZ-IBGZPJMESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1C(=O)N2CCC[C@H]2[C]3[N][N][C](SCC(=O)N[C]4[CH][CH][C](Br)[CH][CH]4)N3C |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)Br)CS[C]1[N][N][C](N1C)[C@@H]1CCCN1C(=O)[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -4273.927009 |
| Thermal correction to Energy | 0.507238 |
| Thermal correction to Enthalpy | 0.508182 |
| Thermal correction to Gibbs energy | 0.411178 |
