| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(c(c1)[C@H]2C(=C(NC(=O)N2)CSc3[nH]c4cc(ccc4n3)C)C(=O)OCC)OCC |
| Molar mass | 510.19369 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79576 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.577168 |
| InChI | InChI=1/C26H30N4O5S/c1-5-33-16-9-11-21(34-6-2)17(13-16)23-22(24(31)35-7-3)20(27-25(32)30-23)14-36-26-28-18-10-8-15(4)12-19(18)29-26/h8-13,23H,5-7,14H2,1-4H3,(H,28,29)(H2,27,30,32)/t23-/m0/s1/f/h27,29-30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1991.138204 |
| Input SMILES | CCOC(=O)C1=C(CSc2nc3c([nH]2)cc(cc3)C)NC(=O)N[C@H]1c1cc(OCC)ccc1OCC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H30N4O5S/c1-5-33-16-9-11-21(34-6-2)17(13-16)23-22(24(31)35-7-3)20(27-25(32)30-23)14-36-26-28-18-10-8-15(4)12-19(18)29-26/h8-13,23H,5-7,14H2,1-4H3,(H,28,29)(H2,27,30,32)/t23-/m0/s1 |
| Total Energy | -1991.104704 |
| Entropy | 3.530706D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1991.10376 |
| Standard InChI Key | InChIKey=JNYDGMPKXHHFMY-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C](OCC)[C]([CH]1)[C@@H]2NC(=O)NC(=C2C(=O)OCC)CS[C]3[N][C]4[CH][CH][C](C)[CH][C]4N3 |
| SMILES | CCOC(=O)C1=C(CS[C]2[N][C]3[C]([CH][C]([CH][CH]3)C)N2)NC(=O)N[C@H]1[C]1[CH][C]([CH][CH][C]1OCC)OCC |
| Gibbs energy | -1991.209028 |
| Thermal correction to Energy | 0.610669 |
| Thermal correction to Enthalpy | 0.611613 |
| Thermal correction to Gibbs energy | 0.506344 |
