| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCSc1nc2n(n1)[C@H](C(=C(N2)C)C(=O)Nc3cccc(c3C)C)c4ccc(c(c4)OC)OC |
| Molar mass | 507.23041 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16692 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.612992 |
| InChI | InChI=1/C27H37N5O3S/c1-7-8-14-36-27-30-26-28-18(4)23(25(33)29-20-11-9-10-16(2)17(20)3)24(32(26)31-27)19-12-13-21(34-5)22(15-19)35-6/h9-13,15,24,26-28,30-31H,7-8,14H2,1-6H3,(H,29,33)/t24-,26+,27+/m0/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1935.37112 |
| Input SMILES | CCCCSc1nn2c(n1)NC(=C([C@@H]2c1ccc(c(c1)OC)OC)C(=O)Nc1cccc(c1C)C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H37N5O3S/c1-7-8-14-36-27-30-26-28-18(4)23(25(33)29-20-11-9-10-16(2)17(20)3)24(32(26)31-27)19-12-13-21(34-5)22(15-19)35-6/h9-13,15,24,26-28,30-31H,7-8,14H2,1-6H3,(H,29,33)/t24-,26+,27+/m0/s1 |
| Total Energy | -1935.336367 |
| Entropy | 3.630991D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1935.335423 |
| Standard InChI Key | InChIKey=XLKWZNTXLQEXCN-WYMJOSIYSA-N |
| Final Isomeric SMILES | CCCCS[C@@H]1N[C@H]2NC(=C([C@@H](N2N1)c3ccc(OC)c(OC)c3)C(=O)Nc4cccc(C)c4C)C |
| SMILES | CCCCS[C@H]1NN2[C@@H](N1)NC(=C([C@@H]2c1ccc(c(c1)OC)OC)C(=O)Nc1cccc(c1C)C)C |
| Gibbs energy | -1935.443681 |
| Thermal correction to Energy | 0.647744 |
| Thermal correction to Enthalpy | 0.648688 |
| Thermal correction to Gibbs energy | 0.540431 |
