| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)/C=C/2\CCc3c2nc4ccccc4c3C(=O)OCC(=O)Nc5c(ccs5)C(=O)N |
| Molar mass | 497.14093 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.00227 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.493169 |
| InChI | InChI=1/C28H31N3O4S/c1-16-6-8-17(9-7-16)14-18-10-11-20-24(19-4-2-3-5-22(19)30-25(18)20)28(34)35-15-23(32)31-27-21(26(29)33)12-13-36-27/h3,5-9,12-14,19,21-22,25,27,30H,2,4,10-11,15H2,1H3,(H2,29,33)(H,31,32)/b18-14+/t19-,21-,22-,25-,27+/m0/s1/f/h31H,29H2 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1933.58353 |
| Input SMILES | O=C(Nc1sccc1C(=O)N)COC(=O)c1c2CC/C(=C\c3ccc(cc3)C)/c2nc2c1cccc2 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C28H31N3O4S/c1-16-6-8-17(9-7-16)14-18-10-11-20-24(19-4-2-3-5-22(19)30-25(18)20)28(34)35-15-23(32)31-27-21(26(29)33)12-13-36-27/h3,5-9,12-14,19,21-22,25,27,30H,2,4,10-11,15H2,1H3,(H2,29,33)(H,31,32)/b18-14+/t19-,21-,22-,25-,27+/m0/s1 |
| Total Energy | -1933.553568 |
| Entropy | 3.327117D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1933.552624 |
| Standard InChI Key | InChIKey=DGQWZJUKURAOFY-TZQSOQPJSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)\C=C2/CCC3=C([C@H]4CCC=C[C@@H]4N[C@@H]23)C(=O)OCC(=O)N[C@@H]5SC=C[C@H]5C(N)=O |
| SMILES | O=C(N[C@@H]1SC=C[C@H]1C(=O)N)COC(=O)C1=C2CC/C(=C\c3ccc(cc3)C)/[C@@H]2N[C@@H]2[C@@H]1CCC=C2 |
| Gibbs energy | -1933.651822 |
| Thermal correction to Energy | 0.523131 |
| Thermal correction to Enthalpy | 0.524076 |
| Thermal correction to Gibbs energy | 0.424878 |
