| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2csc3c2c(=O)[nH]c(n3)CN(Cc4[nH]c(=O)c5ccccc5n4)C[C@H]6CCCO6 |
| Molar mass | 515.29301 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52747 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.726721 |
| InChI | InChI=1/C27H41N5O3S/c33-25-19-10-4-5-11-21(19)28-22(29-25)14-32(13-18-9-6-12-35-18)15-23-30-26(34)24-20(16-36-27(24)31-23)17-7-2-1-3-8-17/h16-19,21-23,28,31H,1-15H2,(H,29,33)(H,30,34)/t18-,19-,21-,22-,23+/m1/s1/f/h29-30H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1939.961552 |
| Input SMILES | O=c1[nH]c(CN(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)nc2c1c(cs2)c1ccccc1 |
| Number of orbitals | 626 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C27H41N5O3S/c33-25-19-10-4-5-11-21(19)28-22(29-25)14-32(13-18-9-6-12-35-18)15-23-30-26(34)24-20(16-36-27(24)31-23)17-7-2-1-3-8-17/h16-19,21-23,28,31H,1-15H2,(H,29,33)(H,30,34)/t18-,19-,21-,22-,23+/m1/s1 |
| Total Energy | -1939.931092 |
| Entropy | 3.243971D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1939.930147 |
| Standard InChI Key | InChIKey=BUBPECCVDPVIET-WMAOBNEYSA-N |
| Final Isomeric SMILES | O=C1N[C@H](CN(C[C@H]2CCCO2)C[C@@H]3N[C@@H]4CCCC[C@H]4C(=O)N3)N[C]5SC=C([C]15)C6CCCCC6 |
| SMILES | O=C1N[C@H](CN(C[C@H]2NC(=O)[C]3[C](SC=[C]3C3CCCCC3)N2)C[C@H]2CCCO2)N[C@H]2[C@H]1CCCC2 |
| Gibbs energy | -1940.026866 |
| Thermal correction to Energy | 0.757181 |
| Thermal correction to Enthalpy | 0.758126 |
| Thermal correction to Gibbs energy | 0.661406 |
