| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cn(c4c3cccc4)CCOc5ccc(cc5)C)/C(=[NH2+])N21 |
| Molar mass | 522.12697 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.43191 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.501057 |
| InChI | InChI=1/C25H30N5O4S2/c1-3-36(32,33)25-28-35-24-27-23(31)20(22(26)30(24)25)14-17-15-29(21-7-5-4-6-19(17)21)12-13-34-18-10-8-16(2)9-11-18/h4-11,17,20,22H,3,12-15,26H2,1-2H3,(H,32,33)/t17-,20+,22-/m1/s1/f/h32H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2326.591538 |
| Input SMILES | CCS(=O)(=O)c1nsc2=NC(=O)/C(=C\c3cn(c4c3cccc4)CCOc3ccc(cc3)C)/C(=[NH2+])n12 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C25H30N5O4S2/c1-3-36(32,33)25-28-35-24-27-23(31)20(22(26)30(24)25)14-17-15-29(21-7-5-4-6-19(17)21)12-13-34-18-10-8-16(2)9-11-18/h4-11,17,20,22H,3,12-15,26H2,1-2H3,(H,32,33)/t17-,20+,22-/m1/s1 |
| Total Energy | -2326.560825 |
| Entropy | 3.323159D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2326.55988 |
| Standard InChI Key | InChIKey=SFWSQIXDZLGBNJ-PIPMEXSNSA-N |
| Final Isomeric SMILES | CC[S](O)(=O)C1=NSC2=NC(=O)[C@@H](C[C@@H]3CN(CCOc4ccc(C)cc4)c5ccccc35)[C@H](N)N12 |
| SMILES | CC[S@](=O)(c1nsc2=NC(=O)[C@H]([C@@H](n12)N)C[C@@H]1CN(c2c1cccc2)CCOc1ccc(cc1)C)O |
| Gibbs energy | -2326.65896 |
| Thermal correction to Energy | 0.531771 |
| Thermal correction to Enthalpy | 0.532715 |
| Thermal correction to Gibbs energy | 0.433635 |
