| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOC(=O)c1ccc(cc1)n2c(c(c3c2nc4ccccc4n3)C(=O)NCc5cccs5)N |
| Molar mass | 499.16781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.72309 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.519121 |
| InChI | InChI=1/C27H29N5O3S/c1-2-3-14-35-27(34)17-10-12-18(13-11-17)32-24(28)22(26(33)29-16-19-7-6-15-36-19)23-25(32)31-21-9-5-4-8-20(21)30-23/h4-13,15,22-24,30H,2-3,14,16,28H2,1H3,(H,29,33)/t22-,23+,24-/m0/s1/f/h29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1930.903208 |
| Input SMILES | CCCCOC(=O)c1ccc(cc1)n1c(N)c(c2c1nc1ccccc1n2)C(=O)NCc1cccs1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H29N5O3S/c1-2-3-14-35-27(34)17-10-12-18(13-11-17)32-24(28)22(26(33)29-16-19-7-6-15-36-19)23-25(32)31-21-9-5-4-8-20(21)30-23/h4-13,15,22-24,30H,2-3,14,16,28H2,1H3,(H,29,33)/t22-,23+,24-/m0/s1 |
| Total Energy | -1930.872904 |
| Entropy | 3.351769D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1930.87196 |
| Standard InChI Key | InChIKey=LODLTFRKZNLLGY-VXNXHJTFSA-N |
| Final Isomeric SMILES | CCCCOC(=O)c1ccc(cc1)N2[C@H](N)[C@H]([C@H]3Nc4ccccc4N=C23)C(=O)NCc5sccc5 |
| SMILES | CCCCOC(=O)c1ccc(cc1)N1C2=Nc3ccccc3N[C@@H]2[C@@H]([C@H]1N)C(=O)NCc1cccs1 |
| Gibbs energy | -1930.971893 |
| Thermal correction to Energy | 0.549425 |
| Thermal correction to Enthalpy | 0.550369 |
| Thermal correction to Gibbs energy | 0.450436 |
