| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)SCC(=O)Nc5ccc(cc5)Br)c6ccco6)CO1)C |
| Molar mass | 580.02385 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.41697 |
| Number of basis functions | 605 |
| Zero Point Vibrational Energy | 0.462072 |
| InChI | InChI=1/C26H21BrN4O3S2/c1-26(2)10-16-17(11-34-26)21(18-4-3-9-33-18)31-24-20(16)22-23(36-24)25(29-13-28-22)35-12-19(32)30-15-7-5-14(27)6-8-15/h3-9,13H,10-12H2,1-2H3,(H,30,32)/f/h30H |
| Number of occupied orbitals | 148 |
| Energy at 0K | -4803.657136 |
| Input SMILES | O=C(Nc1ccc(cc1)Br)CSc1ncnc2c1sc1c2c2CC(C)(C)OCc2c(n1)c1ccco1 |
| Number of orbitals | 605 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C26H21BrN4O3S2/c1-26(2)10-16-17(11-34-26)21(18-4-3-9-33-18)31-24-20(16)22-23(36-24)25(29-13-28-22)35-12-19(32)30-15-7-5-14(27)6-8-15/h3-9,13H,10-12H2,1-2H3,(H,30,32) |
| Total Energy | -4803.627508 |
| Entropy | 3.268120D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4803.626564 |
| Standard InChI Key | InChIKey=TYAMOSOJLZSSHC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1(C)C[C]2[C](CO1)[C]([N][C]3S[C]4[C]([N][CH][N][C]4[C]23)SCC(=O)N[C]5[CH][CH][C](Br)[CH][CH]5)c6occc6 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)Br)CS[C]1[N][CH][N][C]2[C]1S[C]1[C]2[C]2[C]([C]([N]1)C1=[CH][CH]=CO1)COC(C2)(C)C |
| Gibbs energy | -4803.724003 |
| Thermal correction to Energy | 0.491701 |
| Thermal correction to Enthalpy | 0.492645 |
| Thermal correction to Gibbs energy | 0.395206 |
