| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)NC(=O)CCSc2nnc(s2)NC(=O)Cn3c4ccccc4sc3=O)C |
| Molar mass | 499.08066 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3193 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.439775 |
| InChI | InChI=1/C22H21N5O3S3/c1-13-7-8-14(2)15(11-13)23-18(28)9-10-31-21-26-25-20(33-21)24-19(29)12-27-16-5-3-4-6-17(16)32-22(27)30/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29)/f/h23-24H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2534.293255 |
| Input SMILES | O=C(Cn1c(=O)sc2c1cccc2)Nc1nnc(s1)SCCC(=O)Nc1cc(C)ccc1C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H21N5O3S3/c1-13-7-8-14(2)15(11-13)23-18(28)9-10-31-21-26-25-20(33-21)24-19(29)12-27-16-5-3-4-6-17(16)32-22(27)30/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29) |
| Total Energy | -2534.263202 |
| Entropy | 3.466745D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2534.262258 |
| Standard InChI Key | InChIKey=QUMZDRYQDTZQHB-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)NC(=O)CCSc2sc(NC(=O)CN3[C]4[CH][CH][CH][CH][C]4SC3=O)nn2 |
| SMILES | O=C(CN1C(=O)S[C]2[C]1[CH][CH][CH][CH]2)Nc1nnc(s1)SCCC(=O)N[C]1[CH][C]([CH][CH][C]1C)C |
| Gibbs energy | -2534.365619 |
| Thermal correction to Energy | 0.469827 |
| Thermal correction to Enthalpy | 0.470771 |
| Thermal correction to Gibbs energy | 0.36741 |
